(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

C22H39N — CID 126639409

IUPAC(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1CCC(C)(C)CC1
InChIInChI=1S/C22H39N/c1-9-10-15(2)21(19(6)23)18(5)16(3)17(4)20-11-13-22(7,8)14-12-20/h17,20H,6,9-14,23H2,1-5,7-8H3/b18-16+,21-15-/t17-/m0/s1
InChIKeyFASUYBYAPIDBOL-ZXJJXTGWSA-N
MW317.56 g/mol
LogP6.76
Rot. Bonds6

About (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine

(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (PubChem CID 126639409) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
PubChem CID126639409
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC Name(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1CCC(C)(C)CC1
InChIInChI=1S/C22H39N/c1-9-10-15(2)21(19(6)23)18(5)16(3)17(4)20-11-13-22(7,8)14-12-20/h17,20H,6,9-14,23H2,1-5,7-8H3/b18-16+,21-15-/t17-/m0/s1
InChIKeyFASUYBYAPIDBOL-ZXJJXTGWSA-N
XLogP6.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine (CID 126639409) is (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1CCC(C)(C)CC1.
What is the InChIKey of (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
The InChIKey is FASUYBYAPIDBOL-ZXJJXTGWSA-N. The full InChI is InChI=1S/C22H39N/c1-9-10-15(2)21(19(6)23)18(5)16(3)17(4)20-11-13-22(7,8)14-12-20/h17,20H,6,9-14,23H2,1-5,7-8H3/b18-16+,21-15-/t17-/m0/s1.
What are the key properties of (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine?
(3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine has a molecular weight of 317.56 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E,4R)-4-(4,4-dimethylcyclohexyl)-3-methylpent-2-en-2-yl]-4-methylhepta-1,3-dien-2-amine is sourced from PubChem (CID 126639409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).