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

C40H62O4 — CID 172773419

IUPAC2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1
InChIInChI=1S/C40H62O4/c1-3-5-7-9-10-11-12-14-16-30-44-37-28-29-38(40(41)42)39(32-37)35-24-26-36(27-25-35)43-31-17-19-34-22-20-33(21-23-34)18-15-13-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3,(H,41,42)
InChIKeyNGNXSMBQEMGMNR-UHFFFAOYSA-N
MW606.93 g/mol
LogP12.29
Rot. Bonds24

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

2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid (PubChem CID 172773419) has the molecular formula C40H62O4 and a molecular weight of 606.93 g/mol. Its IUPAC name is 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
PubChem CID172773419
Molecular FormulaC40H62O4
Molecular Weight606.93 g/mol
Exact Mass606.46
IUPAC Name2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1
InChIInChI=1S/C40H62O4/c1-3-5-7-9-10-11-12-14-16-30-44-37-28-29-38(40(41)42)39(32-37)35-24-26-36(27-25-35)43-31-17-19-34-22-20-33(21-23-34)18-15-13-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3,(H,41,42)
InChIKeyNGNXSMBQEMGMNR-UHFFFAOYSA-N
XLogP12.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 512.29
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 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid?
The IUPAC name of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid (CID 172773419) is 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid.
What is the SMILES notation for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid?
The canonical SMILES for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid is CCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC3CCC(CCCCCCC)CC3)cc2)c1.
What is the InChIKey of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid?
The InChIKey is NGNXSMBQEMGMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O4/c1-3-5-7-9-10-11-12-14-16-30-44-37-28-29-38(40(41)42)39(32-37)35-24-26-36(27-25-35)43-31-17-19-34-22-20-33(21-23-34)18-15-13-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid?
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid has a molecular weight of 606.93 g/mol, XLogP of 12.29, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid is sourced from PubChem (CID 172773419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).