3,5-dihydroxy-2-phenylhept-6-enoic acid

C13H16O4 — CID 67778558

IUPAC3,5-dihydroxy-2-phenylhept-6-enoic acid
SMILESC=CC(O)CC(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-10(14)8-11(15)12(13(16)17)9-6-4-3-5-7-9/h2-7,10-12,14-15H,1,8H2,(H,16,17)
InChIKeyUMQOXBLNVHUEAF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds6

About 3,5-dihydroxy-2-phenylhept-6-enoic acid

3,5-dihydroxy-2-phenylhept-6-enoic acid (PubChem CID 67778558) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,5-dihydroxy-2-phenylhept-6-enoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2-phenylhept-6-enoic acid
PubChem CID67778558
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3,5-dihydroxy-2-phenylhept-6-enoic acid
SMILESC=CC(O)CC(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-10(14)8-11(15)12(13(16)17)9-6-4-3-5-7-9/h2-7,10-12,14-15H,1,8H2,(H,16,17)
InChIKeyUMQOXBLNVHUEAF-UHFFFAOYSA-N
XLogP1.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
4-hydroxy-2-methyl-1-phenylhex-5-en-1-one
CID 139841493
(2R,3S)-5-oxo-2,3-diphenylpentanoic acid
CID 162406136
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
(3R,5R)-8-phenyloct-1-ene-3,5-diol
CID 118075336
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzene;1-phenylprop-2-en-1-ol
CID 174884403
2-bromo-3-phenylbutanedioic acid
CID 18967008
(3S)-3-phenylpent-4-enoic acid
CID 92981953

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-phenylhept-6-enoic acid?
The IUPAC name of 3,5-dihydroxy-2-phenylhept-6-enoic acid (CID 67778558) is 3,5-dihydroxy-2-phenylhept-6-enoic acid.
What is the SMILES notation for 3,5-dihydroxy-2-phenylhept-6-enoic acid?
The canonical SMILES for 3,5-dihydroxy-2-phenylhept-6-enoic acid is C=CC(O)CC(O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3,5-dihydroxy-2-phenylhept-6-enoic acid?
The InChIKey is UMQOXBLNVHUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-10(14)8-11(15)12(13(16)17)9-6-4-3-5-7-9/h2-7,10-12,14-15H,1,8H2,(H,16,17).
What are the key properties of 3,5-dihydroxy-2-phenylhept-6-enoic acid?
3,5-dihydroxy-2-phenylhept-6-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-phenylhept-6-enoic acid is sourced from PubChem (CID 67778558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).