(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid

C32H62O5 — CID 90010224

IUPAC(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C16H32O3.C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h15,17H,2-14H2,1H3,(H,18,19);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;8-7-
InChIKeyJCTUHKGFRRPWHW-UULNMNGPSA-N
MW526.84 g/mol
LogP9.85
Rot. Bonds27

About (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid

(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid (PubChem CID 90010224) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
PubChem CID90010224
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C16H32O3.C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h15,17H,2-14H2,1H3,(H,18,19);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;8-7-
InChIKeyJCTUHKGFRRPWHW-UULNMNGPSA-N
XLogP9.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
2-hydroxydocosa-9,13-dienoic acid
CID 139771533
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
14-hydroxydotriacont-20-enoic acid
CID 168720018
2-hydroxydocos-5-enoic acid
CID 139910462
triacont-6-enoic acid
CID 169276816
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673

Frequently Asked Questions

What is the IUPAC name of (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid?
The IUPAC name of (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid (CID 90010224) is (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid.
What is the SMILES notation for (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid?
The canonical SMILES for (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid is CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCC(O)C(=O)O.
What is the InChIKey of (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid?
The InChIKey is JCTUHKGFRRPWHW-UULNMNGPSA-N. The full InChI is InChI=1S/C16H32O3.C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h15,17H,2-14H2,1H3,(H,18,19);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;8-7-.
What are the key properties of (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid?
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid has a molecular weight of 526.84 g/mol, XLogP of 9.85, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid is sourced from PubChem (CID 90010224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).