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

C23H41N — CID 126639408

IUPAC(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1(C)CCC(C)(C)CC1
InChIInChI=1S/C23H41N/c1-10-11-16(2)21(20(6)24)18(4)17(3)19(5)23(9)14-12-22(7,8)13-15-23/h19H,6,10-15,24H2,1-5,7-9H3/b18-17+,21-16-/t19-/m0/s1
InChIKeyKBUSCPYRUSWCNN-PZCNWURBSA-N
MW331.59 g/mol
LogP7.15
Rot. Bonds6

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

(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine (PubChem CID 126639408) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine
PubChem CID126639408
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine
SMILESC=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1(C)CCC(C)(C)CC1
InChIInChI=1S/C23H41N/c1-10-11-16(2)21(20(6)24)18(4)17(3)19(5)23(9)14-12-22(7,8)13-15-23/h19H,6,10-15,24H2,1-5,7-9H3/b18-17+,21-16-/t19-/m0/s1
InChIKeyKBUSCPYRUSWCNN-PZCNWURBSA-N
XLogP7.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine with MolForge

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Related Compounds

(3Z)-3-[(Z)-4-(4,4-dimethylcyclohexyl)-3-iodobut-2-en-2-yl]-4-methylocta-1,3-dien-2-amine
CID 126639392
(1S)-5-methyl-1-(1-methylcyclopropyl)-2-propylhex-5-en-1-amine
CID 126581092
(4E)-2,3,5-trimethyl-4-prop-1-en-2-ylocta-2,4-diene
CID 145265652
(E)-4,5-dimethyloct-4-ene
CID 12714364
5-methyloct-4-en-4-amine
CID 176900512
methane;hexakis(2-methylpent-1-ene)
CID 175346690
1-methyl-1-pentan-2-ylcyclopropane
CID 57204658
4,5-dimethyloct-4-en-2-amine
CID 123398883
sodium;hydride;2-methylpent-1-ene
CID 174251970
1-butan-2-yl-4,4-dimethylcyclohexan-1-ol
CID 79446125
(4,4-dimethyl-1-propylcyclohexyl)methanamine
CID 65389394
(3Z)-4-propan-2-ylhepta-1,3-dien-2-amine
CID 129269311

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine (CID 126639408) is (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine is C=C(N)C(=C(/C)CCC)/C(C)=C(\C)[C@H](C)C1(C)CCC(C)(C)CC1.
What is the InChIKey of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine?
The InChIKey is KBUSCPYRUSWCNN-PZCNWURBSA-N. The full InChI is InChI=1S/C23H41N/c1-10-11-16(2)21(20(6)24)18(4)17(3)19(5)23(9)14-12-22(7,8)13-15-23/h19H,6,10-15,24H2,1-5,7-9H3/b18-17+,21-16-/t19-/m0/s1.
What are the key properties of (3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine?
(3Z)-4-methyl-3-[(E,4R)-3-methyl-4-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine has a molecular weight of 331.59 g/mol, XLogP of 7.15, 6 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-(1,4,4-trimethylcyclohexyl)pent-2-en-2-yl]hepta-1,3-dien-2-amine is sourced from PubChem (CID 126639408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).