1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene

C27H38O4 — CID 155570327

IUPAC1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OCOCC)cc(CCCCC)cc1OCOCC
InChIInChI=1S/C27H38O4/c1-7-10-11-12-22-16-25(30-18-28-8-2)27(26(17-22)31-19-29-9-3)24-15-21(6)13-14-23(24)20(4)5/h13-17H,4,7-12,18-19H2,1-3,5-6H3
InChIKeyATTQCSSXHSWVTC-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.17
Rot. Bonds14

About 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene

1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene (PubChem CID 155570327) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene.

Molecular Properties

Compound Name1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
PubChem CID155570327
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
SMILESC=C(C)c1ccc(C)cc1-c1c(OCOCC)cc(CCCCC)cc1OCOCC
InChIInChI=1S/C27H38O4/c1-7-10-11-12-22-16-25(30-18-28-8-2)27(26(17-22)31-19-29-9-3)24-15-21(6)13-14-23(24)20(4)5/h13-17H,4,7-12,18-19H2,1-3,5-6H3
InChIKeyATTQCSSXHSWVTC-UHFFFAOYSA-N
XLogP7.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.17
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'}

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Related Compounds

1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461217
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
5-hexyl-2-methyl-1,3-bis(prop-1-en-2-yl)benzene
CID 22002978
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
CID 155576040
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The IUPAC name of 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene (CID 155570327) is 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene.
What is the SMILES notation for 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The canonical SMILES for 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene is C=C(C)c1ccc(C)cc1-c1c(OCOCC)cc(CCCCC)cc1OCOCC.
What is the InChIKey of 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
The InChIKey is ATTQCSSXHSWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-7-10-11-12-22-16-25(30-18-28-8-2)27(26(17-22)31-19-29-9-3)24-15-21(6)13-14-23(24)20(4)5/h13-17H,4,7-12,18-19H2,1-3,5-6H3.
What are the key properties of 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene?
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene has a molecular weight of 426.60 g/mol, XLogP of 7.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene is sourced from PubChem (CID 155570327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).