6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid

C25H32O3 — CID 67713252

IUPAC6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid
SMILESCCCCCc1ccc(C(O)c2cccc(C=CCCC(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H32O3/c1-3-4-5-10-20-14-16-22(17-15-20)24(26)23-13-8-12-21(18-23)11-7-6-9-19(2)25(27)28/h7-8,11-19,24,26H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKeyRECRDNZSGRETAE-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.02
Rot. Bonds11

About 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid

6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid (PubChem CID 67713252) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid
PubChem CID67713252
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid
SMILESCCCCCc1ccc(C(O)c2cccc(C=CCCC(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H32O3/c1-3-4-5-10-20-14-16-22(17-15-20)24(26)23-13-8-12-21(18-23)11-7-6-9-19(2)25(27)28/h7-8,11-19,24,26H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKeyRECRDNZSGRETAE-UHFFFAOYSA-N
XLogP6.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
CID 67713205
(4-butylphenyl)-(3-iodophenyl)methanol
CID 63426658
bis(4-tridecylphenyl)methanol
CID 139673626
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
CID 141454583
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
CID 22991408
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
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
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
1-decyl-4-hept-1-enylbenzene
CID 173045869

Frequently Asked Questions

What is the IUPAC name of 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid?
The IUPAC name of 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid (CID 67713252) is 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid?
The canonical SMILES for 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid is CCCCCc1ccc(C(O)c2cccc(C=CCCC(C)C(=O)O)c2)cc1.
What is the InChIKey of 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid?
The InChIKey is RECRDNZSGRETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-3-4-5-10-20-14-16-22(17-15-20)24(26)23-13-8-12-21(18-23)11-7-6-9-19(2)25(27)28/h7-8,11-19,24,26H,3-6,9-10H2,1-2H3,(H,27,28).
What are the key properties of 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid?
6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[hydroxy-(4-pentylphenyl)methyl]phenyl]-2-methylhex-5-enoic acid is sourced from PubChem (CID 67713252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).