N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide

C27H43NO3 — CID 142235962

IUPACN,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide
SMILESC=C(C)C(=O)/C=C/C(C)CCC[C@@H](C)C(CCCN(C)C(=O)C(=C)C)CC(=O)C(=C)C
InChIInChI=1S/C27H43NO3/c1-19(2)25(29)16-15-22(7)12-10-13-23(8)24(18-26(30)20(3)4)14-11-17-28(9)27(31)21(5)6/h15-16,22-24H,1,3,5,10-14,17-18H2,2,4,6-9H3/b16-15+/t22?,23-,24?/m1/s1
InChIKeySZVCLHZQXWIIBQ-WKVRYVSGSA-N
MW429.65 g/mol
LogP6.10
Rot. Bonds16

About N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide

N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide (PubChem CID 142235962) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide
PubChem CID142235962
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC NameN,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide
SMILESC=C(C)C(=O)/C=C/C(C)CCC[C@@H](C)C(CCCN(C)C(=O)C(=C)C)CC(=O)C(=C)C
InChIInChI=1S/C27H43NO3/c1-19(2)25(29)16-15-22(7)12-10-13-23(8)24(18-26(30)20(3)4)14-11-17-28(9)27(31)21(5)6/h15-16,22-24H,1,3,5,10-14,17-18H2,2,4,6-9H3/b16-15+/t22?,23-,24?/m1/s1
InChIKeySZVCLHZQXWIIBQ-WKVRYVSGSA-N
XLogP6.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide with MolForge

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Related Compounds

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CID 11259394
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
CID 11970583
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CID 46934068
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
4-Prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-one
CID 86010840
1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
CID 86316241
(1S,2S,6S,7R)-N,N-diethyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxamide
CID 135068523
N,N-diethyl-4-prop-1-en-2-ylcyclohexene-1-carboxamide
CID 10398600
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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide?
The IUPAC name of N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide (CID 142235962) is N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide.
What is the SMILES notation for N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide?
The canonical SMILES for N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide is C=C(C)C(=O)/C=C/C(C)CCC[C@@H](C)C(CCCN(C)C(=O)C(=C)C)CC(=O)C(=C)C.
What is the InChIKey of N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide?
The InChIKey is SZVCLHZQXWIIBQ-WKVRYVSGSA-N. The full InChI is InChI=1S/C27H43NO3/c1-19(2)25(29)16-15-22(7)12-10-13-23(8)24(18-26(30)20(3)4)14-11-17-28(9)27(31)21(5)6/h15-16,22-24H,1,3,5,10-14,17-18H2,2,4,6-9H3/b16-15+/t22?,23-,24?/m1/s1.
What are the key properties of N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide?
N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide has a molecular weight of 429.65 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide is sourced from PubChem (CID 142235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).