(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one

C27H47NO — CID 90875133

IUPAC(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
SMILES[H]/N=C(CCC(C(=C)C(C)C)C(C)CC(C)=O)\C(C)=C(/C)C/C=C(\CC)CC(C)C
InChIInChI=1S/C27H47NO/c1-11-25(16-18(2)3)13-12-20(6)24(10)27(28)15-14-26(23(9)19(4)5)21(7)17-22(8)29/h13,18-19,21,26,28H,9,11-12,14-17H2,1-8,10H3/b24-20+,25-13+,28-27-
InChIKeyCDPLYKCPJXGSHW-ZEVHOSBHSA-N
MW401.68 g/mol
LogP8.34
Rot. Bonds14

About (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one

(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one (PubChem CID 90875133) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one.

Molecular Properties

Compound Name(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
PubChem CID90875133
Molecular FormulaC27H47NO
Molecular Weight401.68 g/mol
Exact Mass401.37
IUPAC Name(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
SMILES[H]/N=C(CCC(C(=C)C(C)C)C(C)CC(C)=O)\C(C)=C(/C)C/C=C(\CC)CC(C)C
InChIInChI=1S/C27H47NO/c1-11-25(16-18(2)3)13-12-20(6)24(10)27(28)15-14-26(23(9)19(4)5)21(7)17-22(8)29/h13,18-19,21,26,28H,9,11-12,14-17H2,1-8,10H3/b24-20+,25-13+,28-27-
InChIKeyCDPLYKCPJXGSHW-ZEVHOSBHSA-N
XLogP8.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-Imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
CID 90711489
2-Imino-6-methyldec-8-en-3-one
CID 90885707
10-Ethanimidoyl-3,7,11,11-tetramethyldodec-7-ene-2,9-dione
CID 91000485
5-Ethanimidoyl-2,6,6-trimethyl-1-[1-methyl-2-(3-oxobutan-2-yl)cyclopropyl]hept-2-en-4-one
CID 91076788
(E)-8-imino-3-methyl-7-methylideneundec-9-en-2-one
CID 123151880
4,5-Dimethyl-6-propanimidoyldeca-1,6-dien-3-one
CID 123237655
9-Imino-3,7,10-trimethylundeca-7,10-dien-2-one
CID 123272303
(4Z)-2-ethyl-3-iminocyclooct-4-en-1-one
CID 123433659
6-Imino-2,7,9-trimethyl-1-(3-propylidenecyclobutylidene)decan-5-one
CID 123497107
6-Imino-2-(4-methylpentyl)cyclohept-4-en-1-one
CID 123590001
8-Imino-3,9-dimethyl-7-methylidenedec-9-en-2-one
CID 123635742
2-Imino-6,10-dimethyl-4-(2-methylhex-4-enyl)undec-4-ene-3,8-dione
CID 123665049

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one?
The IUPAC name of (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one (CID 90875133) is (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one.
What is the SMILES notation for (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one?
The canonical SMILES for (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one is [H]/N=C(CCC(C(=C)C(C)C)C(C)CC(C)=O)\C(C)=C(/C)C/C=C(\CC)CC(C)C.
What is the InChIKey of (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one?
The InChIKey is CDPLYKCPJXGSHW-ZEVHOSBHSA-N. The full InChI is InChI=1S/C27H47NO/c1-11-25(16-18(2)3)13-12-20(6)24(10)27(28)15-14-26(23(9)19(4)5)21(7)17-22(8)29/h13,18-19,21,26,28H,9,11-12,14-17H2,1-8,10H3/b24-20+,25-13+,28-27-.
What are the key properties of (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one?
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one has a molecular weight of 401.68 g/mol, XLogP of 8.34, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one is sourced from PubChem (CID 90875133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).