2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid

C15H20O5 — CID 162859696

IUPAC2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid
SMILESCC(CO)C(O)C(O)C=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O5/c1-10(9-16)14(18)13(17)8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,8,10,13-14,16-18H,7,9H2,1H3,(H,19,20)
InChIKeyMQACDUIIGJPLQZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.59
Rot. Bonds7

About 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid

2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid (PubChem CID 162859696) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid
PubChem CID162859696
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid
SMILESCC(CO)C(O)C(O)C=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O5/c1-10(9-16)14(18)13(17)8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,8,10,13-14,16-18H,7,9H2,1H3,(H,19,20)
InChIKeyMQACDUIIGJPLQZ-UHFFFAOYSA-N
XLogP0.59
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-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

(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804271
(E)-3-benzylpent-3-en-2-one
CID 10821122
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
3-fluoro-4-hydroxy-1-phenylbutan-2-one
CID 141355894
1-hydroxy-1-(4-methylphenyl)-3-phenylpropan-2-one
CID 3414619
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid?
The IUPAC name of 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid (CID 162859696) is 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid.
What is the SMILES notation for 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid?
The canonical SMILES for 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid is CC(CO)C(O)C(O)C=C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid?
The InChIKey is MQACDUIIGJPLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(9-16)14(18)13(17)8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,8,10,13-14,16-18H,7,9H2,1H3,(H,19,20).
What are the key properties of 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid?
2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid is sourced from PubChem (CID 162859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).