3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid

C21H38O4 — CID 162351313

IUPAC3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9-
InChIKeyHZAMNCAWPQRQNF-KTKRTIGZSA-N
MW354.53 g/mol
LogP6.04
Rot. Bonds18

About 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid

3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid (PubChem CID 162351313) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
PubChem CID162351313
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9-
InChIKeyHZAMNCAWPQRQNF-KTKRTIGZSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
[(E)-hexadec-5-enyl] propanoate
CID 23434883
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
12-icos-13-enoyloxydodecanoic acid
CID 166098152

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid (CID 162351313) is 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid?
The InChIKey is HZAMNCAWPQRQNF-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h9-10H,2-8,11-19H2,1H3,(H,22,23)/b10-9-.
What are the key properties of 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid?
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid has a molecular weight of 354.53 g/mol, XLogP of 6.04, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162351313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).