(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine

C29H53NO — CID 10410513

IUPAC(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine
SMILESC/C(=C/CC/C=C(\C)CCC1OC1(C)C)CC/C=C(\C)CCCN(C)CCCC(C)C
InChIInChI=1S/C29H53NO/c1-24(2)14-12-22-30(8)23-13-19-26(4)18-11-17-25(3)15-9-10-16-27(5)20-21-28-29(6,7)31-28/h15-16,18,24,28H,9-14,17,19-23H2,1-8H3/b25-15-,26-18+,27-16+
InChIKeyFCKNSAXICMTRDU-FRFWHVEDSA-N
MW431.75 g/mol
LogP8.49
Rot. Bonds17

About (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine

(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine (PubChem CID 10410513) has the molecular formula C29H53NO and a molecular weight of 431.75 g/mol. Its IUPAC name is (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine.

Molecular Properties

Compound Name(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine
PubChem CID10410513
Molecular FormulaC29H53NO
Molecular Weight431.75 g/mol
Exact Mass431.41
IUPAC Name(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine
SMILESC/C(=C/CC/C=C(\C)CCC1OC1(C)C)CC/C=C(\C)CCCN(C)CCCC(C)C
InChIInChI=1S/C29H53NO/c1-24(2)14-12-22-30(8)23-13-19-26(4)18-11-17-25(3)15-9-10-16-27(5)20-21-28-29(6,7)31-28/h15-16,18,24,28H,9-14,17,19-23H2,1-8H3/b25-15-,26-18+,27-16+
InChIKeyFCKNSAXICMTRDU-FRFWHVEDSA-N
XLogP8.49
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 58.49
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine?
The IUPAC name of (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine (CID 10410513) is (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine.
What is the SMILES notation for (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine?
The canonical SMILES for (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine is C/C(=C/CC/C=C(\C)CCC1OC1(C)C)CC/C=C(\C)CCCN(C)CCCC(C)C.
What is the InChIKey of (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine?
The InChIKey is FCKNSAXICMTRDU-FRFWHVEDSA-N. The full InChI is InChI=1S/C29H53NO/c1-24(2)14-12-22-30(8)23-13-19-26(4)18-11-17-25(3)15-9-10-16-27(5)20-21-28-29(6,7)31-28/h15-16,18,24,28H,9-14,17,19-23H2,1-8H3/b25-15-,26-18+,27-16+.
What are the key properties of (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine?
(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine has a molecular weight of 431.75 g/mol, XLogP of 8.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine is sourced from PubChem (CID 10410513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).