(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid

C38H67NO7 — CID 6475201

IUPAC(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid
SMILESC/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b10-9+;3-2+,6-5+;/t;10-,11-;/m.1./s1
InChIKeyWSPUIVFSKPWUDC-DOIIMVITSA-N
MW649.95 g/mol
LogP9.65
Rot. Bonds28

About (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid

(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid (PubChem CID 6475201) has the molecular formula C38H67NO7 and a molecular weight of 649.95 g/mol. Its IUPAC name is (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid
PubChem CID6475201
Molecular FormulaC38H67NO7
Molecular Weight649.95 g/mol
Exact Mass649.49
IUPAC Name(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid
SMILESC/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b10-9+;3-2+,6-5+;/t;10-,11-;/m.1./s1
InChIKeyWSPUIVFSKPWUDC-DOIIMVITSA-N
XLogP9.65
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.95
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid?
The IUPAC name of (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid (CID 6475201) is (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid.
What is the SMILES notation for (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid?
The canonical SMILES for (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid is C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid?
The InChIKey is WSPUIVFSKPWUDC-DOIIMVITSA-N. The full InChI is InChI=1S/C18H34O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b10-9+;3-2+,6-5+;/t;10-,11-;/m.1./s1.
What are the key properties of (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid?
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid has a molecular weight of 649.95 g/mol, XLogP of 9.65, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid;octanoic acid is sourced from PubChem (CID 6475201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).