3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid

C23H30O4 — CID 143797218

IUPAC3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CC(CCC(C)O)CCC2)cc1
InChIInChI=1S/C23H30O4/c1-3-5-21(15-23(25)26)20-10-12-22(13-11-20)27-16-19-7-4-6-18(14-19)9-8-17(2)24/h10-14,17-18,21,24H,4,6-9,15-16H2,1-2H3,(H,25,26)
InChIKeyFEZULEMIROZTEI-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.53
Rot. Bonds9

About 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 143797218) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID143797218
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2=CC(CCC(C)O)CCC2)cc1
InChIInChI=1S/C23H30O4/c1-3-5-21(15-23(25)26)20-10-12-22(13-11-20)27-16-19-7-4-6-18(14-19)9-8-17(2)24/h10-14,17-18,21,24H,4,6-9,15-16H2,1-2H3,(H,25,26)
InChIKeyFEZULEMIROZTEI-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[[4-(2-methylhept-1-en-5-yn-4-yl)phenoxy]methyl]cyclohex-2-en-1-yl]butan-2-one
CID 143797250
3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]hex-4-ynoic acid
CID 70813623
3-[4-(spiro[4.5]dec-8-en-8-ylmethoxy)phenyl]hex-4-ynoic acid
CID 68628762
(3S)-3-[4-(spiro[4.4]non-2-en-3-ylmethoxy)phenyl]hex-4-ynoic acid
CID 42602613
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
CID 68629220
CID 68629220
methyl 3-[4-[(3-butylcyclohexen-1-yl)methoxy]phenyl]pent-4-ynoate
CID 143797316
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
amino 3-[4-[[(3R)-3-butylcyclohexen-1-yl]methoxy]phenyl]-3-(ethylidyne-λ4-sulfanyl)propanoate
CID 143797261
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid (CID 143797218) is 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2=CC(CCC(C)O)CCC2)cc1.
What is the InChIKey of 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is FEZULEMIROZTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-5-21(15-23(25)26)20-10-12-22(13-11-20)27-16-19-7-4-6-18(14-19)9-8-17(2)24/h10-14,17-18,21,24H,4,6-9,15-16H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3-hydroxybutyl)cyclohexen-1-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 143797218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).