(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine

C22H37N — CID 126639405

IUPAC(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine
SMILESC=C1CCC([C@@H](C)/C(C)=C(C)/C(C(=C)N)=C(\C)CCCC)CC1
InChIInChI=1S/C22H37N/c1-8-9-10-16(3)22(20(7)23)19(6)17(4)18(5)21-13-11-15(2)12-14-21/h18,21H,2,7-14,23H2,1,3-6H3/b19-17+,22-16-/t18-/m0/s1
InChIKeyOLAZDOGYZMFWLY-DGNZDJOISA-N
MW315.55 g/mol
LogP6.68
Rot. Bonds7

About (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine

(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine (PubChem CID 126639405) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine
PubChem CID126639405
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine
SMILESC=C1CCC([C@@H](C)/C(C)=C(C)/C(C(=C)N)=C(\C)CCCC)CC1
InChIInChI=1S/C22H37N/c1-8-9-10-16(3)22(20(7)23)19(6)17(4)18(5)21-13-11-15(2)12-14-21/h18,21H,2,7-14,23H2,1,3-6H3/b19-17+,22-16-/t18-/m0/s1
InChIKeyOLAZDOGYZMFWLY-DGNZDJOISA-N
XLogP6.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine (CID 126639405) is (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine is C=C1CCC([C@@H](C)/C(C)=C(C)/C(C(=C)N)=C(\C)CCCC)CC1.
What is the InChIKey of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine?
The InChIKey is OLAZDOGYZMFWLY-DGNZDJOISA-N. The full InChI is InChI=1S/C22H37N/c1-8-9-10-16(3)22(20(7)23)19(6)17(4)18(5)21-13-11-15(2)12-14-21/h18,21H,2,7-14,23H2,1,3-6H3/b19-17+,22-16-/t18-/m0/s1.
What are the key properties of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine?
(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine has a molecular weight of 315.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(4-methylidenecyclohexyl)pent-2-en-2-yl]octa-1,3-dien-2-amine is sourced from PubChem (CID 126639405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).