4,17-dihydroxy-2-methylheptadec-2-enoic acid

C18H34O4 — CID 57306862

IUPAC4,17-dihydroxy-2-methylheptadec-2-enoic acid
SMILESCC(=CC(O)CCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C18H34O4/c1-16(18(21)22)15-17(20)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h15,17,19-20H,2-14H2,1H3,(H,21,22)
InChIKeyFZUWQELJEISOLW-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.05
Rot. Bonds15

About 4,17-dihydroxy-2-methylheptadec-2-enoic acid

4,17-dihydroxy-2-methylheptadec-2-enoic acid (PubChem CID 57306862) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4,17-dihydroxy-2-methylheptadec-2-enoic acid.

Molecular Properties

Compound Name4,17-dihydroxy-2-methylheptadec-2-enoic acid
PubChem CID57306862
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name4,17-dihydroxy-2-methylheptadec-2-enoic acid
SMILESCC(=CC(O)CCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C18H34O4/c1-16(18(21)22)15-17(20)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h15,17,19-20H,2-14H2,1H3,(H,21,22)
InChIKeyFZUWQELJEISOLW-UHFFFAOYSA-N
XLogP4.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
4,6-dihydroxy-2-methylhex-2-enoic acid;2-methylprop-2-enoic acid
CID 173155941
2-methylprop-2-enoyl 4,10-dihydroxy-2-methyldec-2-enoate
CID 174767128
2-methylbut-2-enoic acid;pentane-1,5-diol
CID 174259555
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
CID 57180558
prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
CID 174774557

Frequently Asked Questions

What is the IUPAC name of 4,17-dihydroxy-2-methylheptadec-2-enoic acid?
The IUPAC name of 4,17-dihydroxy-2-methylheptadec-2-enoic acid (CID 57306862) is 4,17-dihydroxy-2-methylheptadec-2-enoic acid.
What is the SMILES notation for 4,17-dihydroxy-2-methylheptadec-2-enoic acid?
The canonical SMILES for 4,17-dihydroxy-2-methylheptadec-2-enoic acid is CC(=CC(O)CCCCCCCCCCCCCO)C(=O)O.
What is the InChIKey of 4,17-dihydroxy-2-methylheptadec-2-enoic acid?
The InChIKey is FZUWQELJEISOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-16(18(21)22)15-17(20)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h15,17,19-20H,2-14H2,1H3,(H,21,22).
What are the key properties of 4,17-dihydroxy-2-methylheptadec-2-enoic acid?
4,17-dihydroxy-2-methylheptadec-2-enoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dihydroxy-2-methylheptadec-2-enoic acid is sourced from PubChem (CID 57306862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).