(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one

C29H39NO — CID 169105878

IUPAC(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one
SMILESC=C(/C(=C(/C)C(CCC(C)C(=O)CCC)NC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H39NO/c1-8-9-28(31)22(4)14-19-27(30-7)24(6)29(26-17-12-21(3)13-18-26)23(5)25-15-10-20(2)11-16-25/h10-13,15-18,22,27,30H,5,8-9,14,19H2,1-4,6-7H3/b29-24+
InChIKeyLWVMEKZBIUZADF-RMLRFSFXSA-N
MW417.64 g/mol
LogP7.16
Rot. Bonds11

About (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one

(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one (PubChem CID 169105878) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one.

Molecular Properties

Compound Name(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one
PubChem CID169105878
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one
SMILESC=C(/C(=C(/C)C(CCC(C)C(=O)CCC)NC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H39NO/c1-8-9-28(31)22(4)14-19-27(30-7)24(6)29(26-17-12-21(3)13-18-26)23(5)25-15-10-20(2)11-16-25/h10-13,15-18,22,27,30H,5,8-9,14,19H2,1-4,6-7H3/b29-24+
InChIKeyLWVMEKZBIUZADF-RMLRFSFXSA-N
XLogP7.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one?
The IUPAC name of (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one (CID 169105878) is (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one.
What is the SMILES notation for (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one?
The canonical SMILES for (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one is C=C(/C(=C(/C)C(CCC(C)C(=O)CCC)NC)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one?
The InChIKey is LWVMEKZBIUZADF-RMLRFSFXSA-N. The full InChI is InChI=1S/C29H39NO/c1-8-9-28(31)22(4)14-19-27(30-7)24(6)29(26-17-12-21(3)13-18-26)23(5)25-15-10-20(2)11-16-25/h10-13,15-18,22,27,30H,5,8-9,14,19H2,1-4,6-7H3/b29-24+.
What are the key properties of (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one?
(9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one has a molecular weight of 417.64 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5,9-dimethyl-8-(methylamino)-10,11-bis(4-methylphenyl)dodeca-9,11-dien-4-one is sourced from PubChem (CID 169105878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).