3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid

C18H24O2 — CID 4201535

IUPAC3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
SMILESCCCC1CCC(c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C18H24O2/c1-2-3-14-4-9-16(10-5-14)17-11-6-15(7-12-17)8-13-18(19)20/h6-8,11-14,16H,2-5,9-10H2,1H3,(H,19,20)
InChIKeyNVIYVQUKBBOUKC-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.86
Rot. Bonds5

About 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid

3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid (PubChem CID 4201535) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
PubChem CID4201535
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
SMILESCCCC1CCC(c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C18H24O2/c1-2-3-14-4-9-16(10-5-14)17-11-6-15(7-12-17)8-13-18(19)20/h6-8,11-14,16H,2-5,9-10H2,1H3,(H,19,20)
InChIKeyNVIYVQUKBBOUKC-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid (CID 4201535) is 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid is CCCC1CCC(c2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid?
The InChIKey is NVIYVQUKBBOUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-14-4-9-16(10-5-14)17-11-6-15(7-12-17)8-13-18(19)20/h6-8,11-14,16H,2-5,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid?
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid has a molecular weight of 272.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4201535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).