(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one

C22H42NO3P — CID 174930070

IUPAC(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C1CCCN1.P
InChIInChI=1S/C18H32O2.C4H7NO.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-3H2,(H,5,6);1H3/b7-6-,10-9-;;
InChIKeyZCBNHOAJTYWXLS-JFHYDWJLSA-N
MW399.56 g/mol
LogP5.84
Rot. Bonds14

About (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one

(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one (PubChem CID 174930070) has the molecular formula C22H42NO3P and a molecular weight of 399.56 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one.

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one
PubChem CID174930070
Molecular FormulaC22H42NO3P
Molecular Weight399.56 g/mol
Exact Mass399.29
IUPAC Name(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C1CCCN1.P
InChIInChI=1S/C18H32O2.C4H7NO.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-3H2,(H,5,6);1H3/b7-6-,10-9-;;
InChIKeyZCBNHOAJTYWXLS-JFHYDWJLSA-N
XLogP5.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.84
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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(9E,12E)-(113C)octadeca-9,12-dienoic acid
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octacosa-10,13,16-trienoic acid
CID 169277248
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(23Z,26Z)-tetratriaconta-23,26-dienoic acid
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(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
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CID 52922002

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one (CID 174930070) is (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one.
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C1CCCN1.P.
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one?
The InChIKey is ZCBNHOAJTYWXLS-JFHYDWJLSA-N. The full InChI is InChI=1S/C18H32O2.C4H7NO.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-3H2,(H,5,6);1H3/b7-6-,10-9-;;.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one?
(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one has a molecular weight of 399.56 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one is sourced from PubChem (CID 174930070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).