(Z)-9,10-diacetyloctadec-9-enoic acid

C22H38O4 — CID 150473565

IUPAC(Z)-9,10-diacetyloctadec-9-enoic acid
SMILESCCCCCCCC/C(C(C)=O)=C(\CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C22H38O4/c1-4-5-6-7-9-12-15-20(18(2)23)21(19(3)24)16-13-10-8-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26)/b21-20-
InChIKeyHSHXZPOCLIZOST-MRCUWXFGSA-N
MW366.54 g/mol
LogP6.03
Rot. Bonds17

About (Z)-9,10-diacetyloctadec-9-enoic acid

(Z)-9,10-diacetyloctadec-9-enoic acid (PubChem CID 150473565) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (Z)-9,10-diacetyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-9,10-diacetyloctadec-9-enoic acid
PubChem CID150473565
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(Z)-9,10-diacetyloctadec-9-enoic acid
SMILESCCCCCCCC/C(C(C)=O)=C(\CCCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C22H38O4/c1-4-5-6-7-9-12-15-20(18(2)23)21(19(3)24)16-13-10-8-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26)/b21-20-
InChIKeyHSHXZPOCLIZOST-MRCUWXFGSA-N
XLogP6.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
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

butane-2,3-dione;octadecanoic acid
CID 19980044
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
decanoic acid;propan-2-one
CID 158596023
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of (Z)-9,10-diacetyloctadec-9-enoic acid?
The IUPAC name of (Z)-9,10-diacetyloctadec-9-enoic acid (CID 150473565) is (Z)-9,10-diacetyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-9,10-diacetyloctadec-9-enoic acid?
The canonical SMILES for (Z)-9,10-diacetyloctadec-9-enoic acid is CCCCCCCC/C(C(C)=O)=C(\CCCCCCCC(=O)O)C(C)=O.
What is the InChIKey of (Z)-9,10-diacetyloctadec-9-enoic acid?
The InChIKey is HSHXZPOCLIZOST-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H38O4/c1-4-5-6-7-9-12-15-20(18(2)23)21(19(3)24)16-13-10-8-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26)/b21-20-.
What are the key properties of (Z)-9,10-diacetyloctadec-9-enoic acid?
(Z)-9,10-diacetyloctadec-9-enoic acid has a molecular weight of 366.54 g/mol, XLogP of 6.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9,10-diacetyloctadec-9-enoic acid is sourced from PubChem (CID 150473565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).