4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid

C35H52O4 — CID 172861784

IUPAC4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCC)CC3)cc2)c1
InChIInChI=1S/C35H52O4/c1-3-5-6-7-8-9-10-11-25-39-32-23-24-33(35(36)37)34(27-32)30-19-21-31(22-20-30)38-26-12-14-29-17-15-28(13-4-2)16-18-29/h19-24,27-29H,3-18,25-26H2,1-2H3,(H,36,37)
InChIKeyZLIATJAFYHCFPK-UHFFFAOYSA-N
MW536.80 g/mol
LogP10.34
Rot. Bonds19

About 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid

4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid (PubChem CID 172861784) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
PubChem CID172861784
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Name4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCC)CC3)cc2)c1
InChIInChI=1S/C35H52O4/c1-3-5-6-7-8-9-10-11-25-39-32-23-24-33(35(36)37)34(27-32)30-19-21-31(22-20-30)38-26-12-14-29-17-15-28(13-4-2)16-18-29/h19-24,27-29H,3-18,25-26H2,1-2H3,(H,36,37)
InChIKeyZLIATJAFYHCFPK-UHFFFAOYSA-N
XLogP10.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 510.34
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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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid?
The IUPAC name of 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid (CID 172861784) is 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid?
The canonical SMILES for 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCC)CC3)cc2)c1.
What is the InChIKey of 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid?
The InChIKey is ZLIATJAFYHCFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-3-5-6-7-8-9-10-11-25-39-32-23-24-33(35(36)37)34(27-32)30-19-21-31(22-20-30)38-26-12-14-29-17-15-28(13-4-2)16-18-29/h19-24,27-29H,3-18,25-26H2,1-2H3,(H,36,37).
What are the key properties of 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid?
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid has a molecular weight of 536.80 g/mol, XLogP of 10.34, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid is sourced from PubChem (CID 172861784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).