N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane

C40H72F3N — CID 145499496

IUPACN,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane
SMILESC=C(C=C(C)C)C(CCC)CCC.C=C/C=C\C(=C/C)CC.C=CC(NC)=C(C)C.CC1CCC(C(F)(F)F)CC1.CCC
InChIInChI=1S/C13H24.C9H14.C8H13F3.C7H13N.C3H8/c1-6-8-13(9-7-2)12(5)10-11(3)4;1-4-7-8-9(5-2)6-3;1-6-2-4-7(5-3-6)8(9,10)11;1-5-7(8-4)6(2)3;1-3-2/h10,13H,5-9H2,1-4H3;4-5,7-8H,1,6H2,2-3H3;6-7H,2-5H2,1H3;5,8H,1H2,2-4H3;3H2,1-2H3/b;8-7-,9-5-;;;
InChIKeyXTXHMYAEDIJVRV-BDDLSPPPSA-N
MW624.02 g/mol
LogP14.29
Rot. Bonds11

About N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane

N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane (PubChem CID 145499496) has the molecular formula C40H72F3N and a molecular weight of 624.02 g/mol. Its IUPAC name is N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane.

Molecular Properties

Compound NameN,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane
PubChem CID145499496
Molecular FormulaC40H72F3N
Molecular Weight624.02 g/mol
Exact Mass623.56
IUPAC NameN,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane
SMILESC=C(C=C(C)C)C(CCC)CCC.C=C/C=C\C(=C/C)CC.C=CC(NC)=C(C)C.CC1CCC(C(F)(F)F)CC1.CCC
InChIInChI=1S/C13H24.C9H14.C8H13F3.C7H13N.C3H8/c1-6-8-13(9-7-2)12(5)10-11(3)4;1-4-7-8-9(5-2)6-3;1-6-2-4-7(5-3-6)8(9,10)11;1-5-7(8-4)6(2)3;1-3-2/h10,13H,5-9H2,1-4H3;4-5,7-8H,1,6H2,2-3H3;6-7H,2-5H2,1H3;5,8H,1H2,2-4H3;3H2,1-2H3/b;8-7-,9-5-;;;
InChIKeyXTXHMYAEDIJVRV-BDDLSPPPSA-N
XLogP14.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.02
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane?
The IUPAC name of N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane (CID 145499496) is N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane.
What is the SMILES notation for N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane?
The canonical SMILES for N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane is C=C(C=C(C)C)C(CCC)CCC.C=C/C=C\C(=C/C)CC.C=CC(NC)=C(C)C.CC1CCC(C(F)(F)F)CC1.CCC.
What is the InChIKey of N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane?
The InChIKey is XTXHMYAEDIJVRV-BDDLSPPPSA-N. The full InChI is InChI=1S/C13H24.C9H14.C8H13F3.C7H13N.C3H8/c1-6-8-13(9-7-2)12(5)10-11(3)4;1-4-7-8-9(5-2)6-3;1-6-2-4-7(5-3-6)8(9,10)11;1-5-7(8-4)6(2)3;1-3-2/h10,13H,5-9H2,1-4H3;4-5,7-8H,1,6H2,2-3H3;6-7H,2-5H2,1H3;5,8H,1H2,2-4H3;3H2,1-2H3/b;8-7-,9-5-;;;.
What are the key properties of N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane?
N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane has a molecular weight of 624.02 g/mol, XLogP of 14.29, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane is sourced from PubChem (CID 145499496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).