1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene

C18H28O4 — CID 20764741

IUPAC1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
SMILESC=CCOCC(COc1ccc(CCCC)cc1)OCOC
InChIInChI=1S/C18H28O4/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3
InChIKeyAEPVLIVVKLORCT-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.60
Rot. Bonds13

About 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene

1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene (PubChem CID 20764741) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
PubChem CID20764741
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
SMILESC=CCOCC(COc1ccc(CCCC)cc1)OCOC
InChIInChI=1S/C18H28O4/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3
InChIKeyAEPVLIVVKLORCT-UHFFFAOYSA-N
XLogP3.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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
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
methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491235
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
CID 23569655
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
CID 67893959
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene?
The IUPAC name of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene (CID 20764741) is 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene.
What is the SMILES notation for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene?
The canonical SMILES for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene is C=CCOCC(COc1ccc(CCCC)cc1)OCOC.
What is the InChIKey of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene?
The InChIKey is AEPVLIVVKLORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-6-7-16-8-10-17(11-9-16)21-14-18(22-15-19-3)13-20-12-5-2/h5,8-11,18H,2,4,6-7,12-15H2,1,3H3.
What are the key properties of 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene?
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene has a molecular weight of 308.42 g/mol, XLogP of 3.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene is sourced from PubChem (CID 20764741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).