(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one

C27H49NO — CID 163670179

IUPAC(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one
SMILES[H]/N=C/CCC(CCC)C[C@H](C)C(=O)C(C)(CCC)CC/C=C\C(=C\CC)CCC
InChIInChI=1S/C27H49NO/c1-7-14-24(15-8-2)17-11-12-20-27(6,19-10-4)26(29)23(5)22-25(16-9-3)18-13-21-28/h11,14,17,21,23,25,28H,7-10,12-13,15-16,18-20,22H2,1-6H3/b17-11-,24-14+,28-21+/t23-,25?,27?/m0/s1
InChIKeyJBVNXEOYPMAVIT-GCNPURJPSA-N
MW403.70 g/mol
LogP8.71
Rot. Bonds18

About (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one

(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one (PubChem CID 163670179) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one.

Molecular Properties

Compound Name(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one
PubChem CID163670179
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC Name(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one
SMILES[H]/N=C/CCC(CCC)C[C@H](C)C(=O)C(C)(CCC)CC/C=C\C(=C\CC)CCC
InChIInChI=1S/C27H49NO/c1-7-14-24(15-8-2)17-11-12-20-27(6,19-10-4)26(29)23(5)22-25(16-9-3)18-13-21-28/h11,14,17,21,23,25,28H,7-10,12-13,15-16,18-20,22H2,1-6H3/b17-11-,24-14+,28-21+/t23-,25?,27?/m0/s1
InChIKeyJBVNXEOYPMAVIT-GCNPURJPSA-N
XLogP8.71
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one?
The IUPAC name of (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one (CID 163670179) is (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one.
What is the SMILES notation for (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one?
The canonical SMILES for (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one is [H]/N=C/CCC(CCC)C[C@H](C)C(=O)C(C)(CCC)CC/C=C\C(=C\CC)CCC.
What is the InChIKey of (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one?
The InChIKey is JBVNXEOYPMAVIT-GCNPURJPSA-N. The full InChI is InChI=1S/C27H49NO/c1-7-14-24(15-8-2)17-11-12-20-27(6,19-10-4)26(29)23(5)22-25(16-9-3)18-13-21-28/h11,14,17,21,23,25,28H,7-10,12-13,15-16,18-20,22H2,1-6H3/b17-11-,24-14+,28-21+/t23-,25?,27?/m0/s1.
What are the key properties of (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one?
(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one has a molecular weight of 403.70 g/mol, XLogP of 8.71, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one is sourced from PubChem (CID 163670179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).