(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine

C42H81NS — CID 143682673

IUPAC(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine
SMILESC/C=C\C(=C/CCSC)C(C)C(C)(C)C.C=C.C=C/C=C\C(=C/C)C/C=C(/C)C=C.CC.CC.CC.CC1CCC(N)CC1
InChIInChI=1S/C14H26S.C13H18.C7H15N.3C2H6.C2H4/c1-7-9-13(10-8-11-15-6)12(2)14(3,4)5;1-5-8-9-13(7-3)11-10-12(4)6-2;1-6-2-4-7(8)5-3-6;4*1-2/h7,9-10,12H,8,11H2,1-6H3;5-10H,1-2,11H2,3-4H3;6-7H,2-5,8H2,1H3;3*1-2H3;1-2H2/b9-7-,13-10+;9-8-,12-10-,13-7+;;;;;
InChIKeyNEANSJKGUKOZPD-POEUNCDHSA-N
MW632.18 g/mol
LogP14.53
Rot. Bonds10

About (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine

(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine (PubChem CID 143682673) has the molecular formula C42H81NS and a molecular weight of 632.18 g/mol. Its IUPAC name is (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine
PubChem CID143682673
Molecular FormulaC42H81NS
Molecular Weight632.18 g/mol
Exact Mass631.61
IUPAC Name(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine
SMILESC/C=C\C(=C/CCSC)C(C)C(C)(C)C.C=C.C=C/C=C\C(=C/C)C/C=C(/C)C=C.CC.CC.CC.CC1CCC(N)CC1
InChIInChI=1S/C14H26S.C13H18.C7H15N.3C2H6.C2H4/c1-7-9-13(10-8-11-15-6)12(2)14(3,4)5;1-5-8-9-13(7-3)11-10-12(4)6-2;1-6-2-4-7(8)5-3-6;4*1-2/h7,9-10,12H,8,11H2,1-6H3;5-10H,1-2,11H2,3-4H3;6-7H,2-5,8H2,1H3;3*1-2H3;1-2H2/b9-7-,13-10+;9-8-,12-10-,13-7+;;;;;
InChIKeyNEANSJKGUKOZPD-POEUNCDHSA-N
XLogP14.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.18
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine with MolForge

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Related Compounds

3-[5-(Cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 90967794
3-[3-(3-Cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 91253982

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine?
The IUPAC name of (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine (CID 143682673) is (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine.
What is the SMILES notation for (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine?
The canonical SMILES for (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine is C/C=C\C(=C/CCSC)C(C)C(C)(C)C.C=C.C=C/C=C\C(=C/C)C/C=C(/C)C=C.CC.CC.CC.CC1CCC(N)CC1.
What is the InChIKey of (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine?
The InChIKey is NEANSJKGUKOZPD-POEUNCDHSA-N. The full InChI is InChI=1S/C14H26S.C13H18.C7H15N.3C2H6.C2H4/c1-7-9-13(10-8-11-15-6)12(2)14(3,4)5;1-5-8-9-13(7-3)11-10-12(4)6-2;1-6-2-4-7(8)5-3-6;4*1-2/h7,9-10,12H,8,11H2,1-6H3;5-10H,1-2,11H2,3-4H3;6-7H,2-5,8H2,1H3;3*1-2H3;1-2H2/b9-7-,13-10+;9-8-,12-10-,13-7+;;;;;.
What are the key properties of (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine?
(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine has a molecular weight of 632.18 g/mol, XLogP of 14.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine is sourced from PubChem (CID 143682673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).