2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid

C30H42O4 — CID 172812929

IUPAC2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
SMILESCCCCCC1CCC(CCCOc2ccc(-c3cc(OCCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C30H42O4/c1-3-5-6-8-23-10-12-24(13-11-23)9-7-21-34-26-16-14-25(15-17-26)29-22-27(33-20-4-2)18-19-28(29)30(31)32/h14-19,22-24H,3-13,20-21H2,1-2H3,(H,31,32)
InChIKeySKTUFIMIQDJEAR-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.39
Rot. Bonds14

About 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid

2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid (PubChem CID 172812929) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
PubChem CID172812929
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
SMILESCCCCCC1CCC(CCCOc2ccc(-c3cc(OCCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C30H42O4/c1-3-5-6-8-23-10-12-24(13-11-23)9-7-21-34-26-16-14-25(15-17-26)29-22-27(33-20-4-2)18-19-28(29)30(31)32/h14-19,22-24H,3-13,20-21H2,1-2H3,(H,31,32)
InChIKeySKTUFIMIQDJEAR-UHFFFAOYSA-N
XLogP8.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
2-(4-propoxyphenyl)benzoic acid
CID 62802761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid?
The IUPAC name of 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid (CID 172812929) is 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid.
What is the SMILES notation for 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid?
The canonical SMILES for 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid is CCCCCC1CCC(CCCOc2ccc(-c3cc(OCCC)ccc3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid?
The InChIKey is SKTUFIMIQDJEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-3-5-6-8-23-10-12-24(13-11-23)9-7-21-34-26-16-14-25(15-17-26)29-22-27(33-20-4-2)18-19-28(29)30(31)32/h14-19,22-24H,3-13,20-21H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid?
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid has a molecular weight of 466.66 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid is sourced from PubChem (CID 172812929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).