(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine

C27H47N — CID 123227307

IUPAC(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine
SMILES[H]/N=C(C(\CC=CCC)=C(/C)CC)/C(CC(=CC)CC)C(CC)CC(C)=CCC
InChIInChI=1S/C27H47N/c1-9-15-16-18-25(22(8)11-3)27(28)26(20-23(12-4)13-5)24(14-6)19-21(7)17-10-2/h12,15-17,24,26,28H,9-11,13-14,18-20H2,1-8H3/b16-15?,21-17?,23-12?,25-22+,28-27+
InChIKeyJHOBNXJHUIUBNC-DQFFQSRASA-N
MW385.68 g/mol
LogP9.22
Rot. Bonds14

About (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine

(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine (PubChem CID 123227307) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine.

Molecular Properties

Compound Name(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine
PubChem CID123227307
Molecular FormulaC27H47N
Molecular Weight385.68 g/mol
Exact Mass385.37
IUPAC Name(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine
SMILES[H]/N=C(C(\CC=CCC)=C(/C)CC)/C(CC(=CC)CC)C(CC)CC(C)=CCC
InChIInChI=1S/C27H47N/c1-9-15-16-18-25(22(8)11-3)27(28)26(20-23(12-4)13-5)24(14-6)19-21(7)17-10-2/h12,15-17,24,26,28H,9-11,13-14,18-20H2,1-8H3/b16-15?,21-17?,23-12?,25-22+,28-27+
InChIKeyJHOBNXJHUIUBNC-DQFFQSRASA-N
XLogP9.22
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine with MolForge

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Launch Full Analysis

Related Compounds

3-Ethylidene-6-fluoro-6-methyl-5-prop-1-en-2-yloctan-2-imine
CID 91340707
(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine
CID 123491631
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
(E)-6-fluoro-3-(2-methylpropyl)-5-propylnon-6-en-2-imine
CID 163433107
1-Cyclohexyl-imino-2-butene
CID 129765474
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
19,21-Dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 54130774
Tricyclo[10.4.0.04,9]hexadeca-1(16),6,8,10,14-pentaen-2-imine
CID 56995744
2-Ethyl-4-methylcyclohex-2-en-1-imine
CID 57087859
2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
(3S)-3-(4-octylcyclohexa-2,4-dien-1-yl)cyclopentan-1-imine
CID 68219189

Frequently Asked Questions

What is the IUPAC name of (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine?
The IUPAC name of (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine (CID 123227307) is (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine.
What is the SMILES notation for (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine?
The canonical SMILES for (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine is [H]/N=C(C(\CC=CCC)=C(/C)CC)/C(CC(=CC)CC)C(CC)CC(C)=CCC.
What is the InChIKey of (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine?
The InChIKey is JHOBNXJHUIUBNC-DQFFQSRASA-N. The full InChI is InChI=1S/C27H47N/c1-9-15-16-18-25(22(8)11-3)27(28)26(20-23(12-4)13-5)24(14-6)19-21(7)17-10-2/h12,15-17,24,26,28H,9-11,13-14,18-20H2,1-8H3/b16-15?,21-17?,23-12?,25-22+,28-27+.
What are the key properties of (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine?
(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine has a molecular weight of 385.68 g/mol, XLogP of 9.22, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine is sourced from PubChem (CID 123227307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).