4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine

C17H29N — CID 123177243

IUPAC4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine
SMILES[H]/N=C1\C(CCCC=CC(C)C)=CC(C)CC1(C)C
InChIInChI=1S/C17H29N/c1-13(2)9-7-6-8-10-15-11-14(3)12-17(4,5)16(15)18/h7,9,11,13-14,18H,6,8,10,12H2,1-5H3/b9-7?,18-16+
InChIKeyPGJSGDNNCAERQZ-SZLLCCPLSA-N
MW247.43 g/mol
LogP5.38
Rot. Bonds5

About 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine

4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine (PubChem CID 123177243) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine
PubChem CID123177243
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine
SMILES[H]/N=C1\C(CCCC=CC(C)C)=CC(C)CC1(C)C
InChIInChI=1S/C17H29N/c1-13(2)9-7-6-8-10-15-11-14(3)12-17(4,5)16(15)18/h7,9,11,13-14,18H,6,8,10,12H2,1-5H3/b9-7?,18-16+
InChIKeyPGJSGDNNCAERQZ-SZLLCCPLSA-N
XLogP5.38
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
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
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
3,5,5-Trimethyl-2-cyclohexen-1-imine
CID 12562470
19,21-Dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 54130774
2-(2-Methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
CID 56977683
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
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061
3-(Cyclohexen-1-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587129

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine?
The IUPAC name of 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine (CID 123177243) is 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine.
What is the SMILES notation for 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine?
The canonical SMILES for 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine is [H]/N=C1\C(CCCC=CC(C)C)=CC(C)CC1(C)C.
What is the InChIKey of 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine?
The InChIKey is PGJSGDNNCAERQZ-SZLLCCPLSA-N. The full InChI is InChI=1S/C17H29N/c1-13(2)9-7-6-8-10-15-11-14(3)12-17(4,5)16(15)18/h7,9,11,13-14,18H,6,8,10,12H2,1-5H3/b9-7?,18-16+.
What are the key properties of 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine?
4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine has a molecular weight of 247.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 123177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).