(E)-13-hydroxyhexadec-6-enoic acid

C16H30O3 — CID 87224864

IUPAC(E)-13-hydroxyhexadec-6-enoic acid
SMILESCCCC(O)CCCCC/C=C/CCCCC(=O)O
InChIInChI=1S/C16H30O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h3,5,15,17H,2,4,6-14H2,1H3,(H,18,19)/b5-3+
InChIKeyXWIFBYBSYCFZPH-HWKANZROSA-N
MW270.41 g/mol
LogP4.30
Rot. Bonds13

About (E)-13-hydroxyhexadec-6-enoic acid

(E)-13-hydroxyhexadec-6-enoic acid (PubChem CID 87224864) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (E)-13-hydroxyhexadec-6-enoic acid.

Molecular Properties

Compound Name(E)-13-hydroxyhexadec-6-enoic acid
PubChem CID87224864
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(E)-13-hydroxyhexadec-6-enoic acid
SMILESCCCC(O)CCCCC/C=C/CCCCC(=O)O
InChIInChI=1S/C16H30O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h3,5,15,17H,2,4,6-14H2,1H3,(H,18,19)/b5-3+
InChIKeyXWIFBYBSYCFZPH-HWKANZROSA-N
XLogP4.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
24-hydroxyheptacosanoic acid
CID 169277120
16,19-dihydroxydocosanoic acid
CID 169277473
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
4-hydroxydocosa-9,13-dienoic acid
CID 139805405
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171

Frequently Asked Questions

What is the IUPAC name of (E)-13-hydroxyhexadec-6-enoic acid?
The IUPAC name of (E)-13-hydroxyhexadec-6-enoic acid (CID 87224864) is (E)-13-hydroxyhexadec-6-enoic acid.
What is the SMILES notation for (E)-13-hydroxyhexadec-6-enoic acid?
The canonical SMILES for (E)-13-hydroxyhexadec-6-enoic acid is CCCC(O)CCCCC/C=C/CCCCC(=O)O.
What is the InChIKey of (E)-13-hydroxyhexadec-6-enoic acid?
The InChIKey is XWIFBYBSYCFZPH-HWKANZROSA-N. The full InChI is InChI=1S/C16H30O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h3,5,15,17H,2,4,6-14H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-13-hydroxyhexadec-6-enoic acid?
(E)-13-hydroxyhexadec-6-enoic acid has a molecular weight of 270.41 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-hydroxyhexadec-6-enoic acid is sourced from PubChem (CID 87224864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).