(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine

C19H31N — CID 10333514

IUPAC(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)CN)C(C)(C)CCC1
InChIInChI=1S/C19H31N/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,16H,7,10,13-14,20H2,1-5H3/b9-6-,12-11+,15-8+
InChIKeyIEASZEWXAVJWIA-QMGNOKKWSA-N
MW273.46 g/mol
LogP5.17
Rot. Bonds5

About (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine

(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine (PubChem CID 10333514) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine.

Molecular Properties

Compound Name(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine
PubChem CID10333514
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C\C(C)CN)C(C)(C)CCC1
InChIInChI=1S/C19H31N/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,16H,7,10,13-14,20H2,1-5H3/b9-6-,12-11+,15-8+
InChIKeyIEASZEWXAVJWIA-QMGNOKKWSA-N
XLogP5.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Retinylamine
CID 444596
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 57814841
(2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 101387724
(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373940
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373945
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-1-amine
CID 121373950
(2E,4E,6Z,8E)-7-tert-butyl-9-(cyclohexen-1-yl)-3-methylnona-2,4,6,8-tetraen-1-amine
CID 121373966
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine
CID 121374018
poly(beta-D-mannuronate) lyase
CID 168356126
(2E,4Z,6E)-5-tert-butyl-7-(2-methylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373938
(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373971
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373973

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine?
The IUPAC name of (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine (CID 10333514) is (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine.
What is the SMILES notation for (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine?
The canonical SMILES for (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine is CC1=C(/C=C/C(C)=C/C=C\C(C)CN)C(C)(C)CCC1.
What is the InChIKey of (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine?
The InChIKey is IEASZEWXAVJWIA-QMGNOKKWSA-N. The full InChI is InChI=1S/C19H31N/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,16H,7,10,13-14,20H2,1-5H3/b9-6-,12-11+,15-8+.
What are the key properties of (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine?
(3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine has a molecular weight of 273.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-amine is sourced from PubChem (CID 10333514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).