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

C36H65NO7 — CID 6475202

IUPAChexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid
SMILESC/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;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/h2-15H2,1H3,(H,17,18);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b;3-2+,6-5+;/t;10-,11-;/m.1./s1
InChIKeyBTDFLLDORHWBFW-HMENRZOYSA-N
MW623.92 g/mol
LogP9.09
Rot. Bonds27

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

hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid (PubChem CID 6475202) has the molecular formula C36H65NO7 and a molecular weight of 623.92 g/mol. Its IUPAC name is hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid.

Molecular Properties

Compound Namehexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid
PubChem CID6475202
Molecular FormulaC36H65NO7
Molecular Weight623.92 g/mol
Exact Mass623.48
IUPAC Namehexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid
SMILESC/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;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/h2-15H2,1H3,(H,17,18);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b;3-2+,6-5+;/t;10-,11-;/m.1./s1
InChIKeyBTDFLLDORHWBFW-HMENRZOYSA-N
XLogP9.09
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.92
LogP ≤ 59.09
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 hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid?
The IUPAC name of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid (CID 6475202) is hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid.
What is the SMILES notation for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid?
The canonical SMILES for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid is C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid?
The InChIKey is BTDFLLDORHWBFW-HMENRZOYSA-N. The full InChI is InChI=1S/C16H32O2.C12H17NO3.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;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/h2-15H2,1H3,(H,17,18);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15);2-7H2,1H3,(H,9,10)/b;3-2+,6-5+;/t;10-,11-;/m.1./s1.
What are the key properties of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid?
hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid has a molecular weight of 623.92 g/mol, XLogP of 9.09, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;octanoic acid is sourced from PubChem (CID 6475202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).