4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid

C41H64O4 — CID 172765540

IUPAC4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1
InChIInChI=1S/C41H64O4/c1-3-5-7-9-10-11-12-13-15-17-31-45-38-29-30-39(41(42)43)40(33-38)36-25-27-37(28-26-36)44-32-18-20-35-23-21-34(22-24-35)19-16-14-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3,(H,42,43)
InChIKeyMGKOKXCKLUNLGD-UHFFFAOYSA-N
MW620.96 g/mol
LogP12.68
Rot. Bonds25

About 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid

4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid (PubChem CID 172765540) has the molecular formula C41H64O4 and a molecular weight of 620.96 g/mol. Its IUPAC name is 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
PubChem CID172765540
Molecular FormulaC41H64O4
Molecular Weight620.96 g/mol
Exact Mass620.48
IUPAC Name4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1
InChIInChI=1S/C41H64O4/c1-3-5-7-9-10-11-12-13-15-17-31-45-38-29-30-39(41(42)43)40(33-38)36-25-27-37(28-26-36)44-32-18-20-35-23-21-34(22-24-35)19-16-14-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3,(H,42,43)
InChIKeyMGKOKXCKLUNLGD-UHFFFAOYSA-N
XLogP12.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 512.68
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

2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The IUPAC name of 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid (CID 172765540) is 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The canonical SMILES for 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid is CCCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1.
What is the InChIKey of 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The InChIKey is MGKOKXCKLUNLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O4/c1-3-5-7-9-10-11-12-13-15-17-31-45-38-29-30-39(41(42)43)40(33-38)36-25-27-37(28-26-36)44-32-18-20-35-23-21-34(22-24-35)19-16-14-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3,(H,42,43).
What are the key properties of 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid has a molecular weight of 620.96 g/mol, XLogP of 12.68, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid is sourced from PubChem (CID 172765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).