1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene

C87H150O16 — CID 158921135

IUPAC1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
SMILESC.C.C.C.C=CCOCC(COc1ccc(CCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCCC)cc1)OCOC
InChIInChI=1S/C23H38O4.C22H36O4.C20H32O4.C18H28O4.4CH4/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)26-19-23(27-20-24-3)18-25-17-5-2;1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)25-18-22(26-19-23-3)17-24-16-5-2;1-4-6-7-8-9-18-10-12-19(13-11-18)23-16-20(24-17-21-3)15-22-14-5-2;1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;;;;/h5,13-16,23H,2,4,6-12,17-20H2,1,3H3;5,12-15,22H,2,4,6-11,16-19H2,1,3H3;5,10-13,20H,2,4,6-9,14-17H2,1,3H3;5,8-11,18H,2,4,6-7,12-15H2,1,3H3;4*1H4
InChIKeyJHVQTRBRXWZUCY-UHFFFAOYSA-N
MW1452.14 g/mol
LogP21.23
Rot. Bonds63

About 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene

1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene (PubChem CID 158921135) has the molecular formula C87H150O16 and a molecular weight of 1452.14 g/mol. Its IUPAC name is 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene.

Molecular Properties

Compound Name1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
PubChem CID158921135
Molecular FormulaC87H150O16
Molecular Weight1452.14 g/mol
Exact Mass1451.09
IUPAC Name1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
SMILESC.C.C.C.C=CCOCC(COc1ccc(CCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCCC)cc1)OCOC
InChIInChI=1S/C23H38O4.C22H36O4.C20H32O4.C18H28O4.4CH4/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)26-19-23(27-20-24-3)18-25-17-5-2;1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)25-18-22(26-19-23-3)17-24-16-5-2;1-4-6-7-8-9-18-10-12-19(13-11-18)23-16-20(24-17-21-3)15-22-14-5-2;1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;;;;/h5,13-16,23H,2,4,6-12,17-20H2,1,3H3;5,12-15,22H,2,4,6-11,16-19H2,1,3H3;5,10-13,20H,2,4,6-9,14-17H2,1,3H3;5,8-11,18H,2,4,6-7,12-15H2,1,3H3;4*1H4
InChIKeyJHVQTRBRXWZUCY-UHFFFAOYSA-N
XLogP21.23
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds63
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.14
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene with MolForge

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Related Compounds

1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
CID 58827406
CID 58827406
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491235
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-hexoxy-4-pentylbenzene
CID 54277450
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene?
The IUPAC name of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene (CID 158921135) is 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene.
What is the SMILES notation for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene?
The canonical SMILES for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene is C.C.C.C.C=CCOCC(COc1ccc(CCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCC)cc1)OCOC.C=CCOCC(COc1ccc(CCCCCCCCC)cc1)OCOC.
What is the InChIKey of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene?
The InChIKey is JHVQTRBRXWZUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4.C22H36O4.C20H32O4.C18H28O4.4CH4/c1-4-6-7-8-9-10-11-12-21-13-15-22(16-14-21)26-19-23(27-20-24-3)18-25-17-5-2;1-4-6-7-8-9-10-11-20-12-14-21(15-13-20)25-18-22(26-19-23-3)17-24-16-5-2;1-4-6-7-8-9-18-10-12-19(13-11-18)23-16-20(24-17-21-3)15-22-14-5-2;1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2;;;;/h5,13-16,23H,2,4,6-12,17-20H2,1,3H3;5,12-15,22H,2,4,6-11,16-19H2,1,3H3;5,10-13,20H,2,4,6-9,14-17H2,1,3H3;5,8-11,18H,2,4,6-7,12-15H2,1,3H3;4*1H4.
What are the key properties of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene?
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene has a molecular weight of 1452.14 g/mol, XLogP of 21.23, 63 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene is sourced from PubChem (CID 158921135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).