6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid

C19H28O3 — CID 67713205

IUPAC6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
SMILESCCCCCC(O)c1cccc(C=CCCC(C)C(=O)O)c1
InChIInChI=1S/C19H28O3/c1-3-4-5-13-18(20)17-12-8-11-16(14-17)10-7-6-9-15(2)19(21)22/h7-8,10-12,14-15,18,20H,3-6,9,13H2,1-2H3,(H,21,22)
InChIKeySRHXQGIMIQFGRI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.81
Rot. Bonds10

About 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid

6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid (PubChem CID 67713205) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
PubChem CID67713205
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
SMILESCCCCCC(O)c1cccc(C=CCCC(C)C(=O)O)c1
InChIInChI=1S/C19H28O3/c1-3-4-5-13-18(20)17-12-8-11-16(14-17)10-7-6-9-15(2)19(21)22/h7-8,10-12,14-15,18,20H,3-6,9,13H2,1-2H3,(H,21,22)
InChIKeySRHXQGIMIQFGRI-UHFFFAOYSA-N
XLogP4.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic 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

6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid
CID 67713252
1-[3-(6-hydroxyiminohex-1-enyl)phenyl]hexan-1-ol
CID 173326624
1-[3-[2-(furan-2-yl)ethenyl]phenyl]hexan-1-ol
CID 54182673
1-[3-[(E)-2-(furan-2-yl)ethenyl]phenyl]hexan-1-ol
CID 21280547
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
CID 141454583
2-(3-hex-1-enylphenyl)-N-[2-(propan-2-ylamino)ethyl]propanamide
CID 67174206
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
(1R)-1-phenyloctan-1-ol
CID 12794259
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
1-(3-methylphenyl)decan-1-ol
CID 63411280
1-(3-fluorophenyl)hexan-1-ol
CID 62607026

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid?
The IUPAC name of 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid (CID 67713205) is 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid.
What is the SMILES notation for 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid?
The canonical SMILES for 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid is CCCCCC(O)c1cccc(C=CCCC(C)C(=O)O)c1.
What is the InChIKey of 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid?
The InChIKey is SRHXQGIMIQFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-13-18(20)17-12-8-11-16(14-17)10-7-6-9-15(2)19(21)22/h7-8,10-12,14-15,18,20H,3-6,9,13H2,1-2H3,(H,21,22).
What are the key properties of 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid?
6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid has a molecular weight of 304.43 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid is sourced from PubChem (CID 67713205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).