(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene

C38H77N — CID 155705896

IUPAC(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene
SMILESC=C(C)C(CCCC)C(C)C.C=C/C(C)=C/C=C(C)C.C=CC.C=CN.CC.CC.CCC1(C)CCCCC1
InChIInChI=1S/C11H22.C9H18.C9H14.C3H6.C2H5N.2C2H6/c1-6-7-8-11(9(2)3)10(4)5;1-3-9(2)7-5-4-6-8-9;1-5-9(4)7-6-8(2)3;1-3-2;1-2-3;2*1-2/h10-11H,2,6-8H2,1,3-5H3;3-8H2,1-2H3;5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1,3H2;2*1-2H3/b;;9-7+;;;;
InChIKeyIBZIXQSKXMPXNZ-LLNPSARSSA-N
MW548.04 g/mol
LogP13.81
Rot. Bonds8

About (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene

(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene (PubChem CID 155705896) has the molecular formula C38H77N and a molecular weight of 548.04 g/mol. Its IUPAC name is (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene.

Molecular Properties

Compound Name(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene
PubChem CID155705896
Molecular FormulaC38H77N
Molecular Weight548.04 g/mol
Exact Mass547.61
IUPAC Name(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene
SMILESC=C(C)C(CCCC)C(C)C.C=C/C(C)=C/C=C(C)C.C=CC.C=CN.CC.CC.CCC1(C)CCCCC1
InChIInChI=1S/C11H22.C9H18.C9H14.C3H6.C2H5N.2C2H6/c1-6-7-8-11(9(2)3)10(4)5;1-3-9(2)7-5-4-6-8-9;1-5-9(4)7-6-8(2)3;1-3-2;1-2-3;2*1-2/h10-11H,2,6-8H2,1,3-5H3;3-8H2,1-2H3;5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1,3H2;2*1-2H3/b;;9-7+;;;;
InChIKeyIBZIXQSKXMPXNZ-LLNPSARSSA-N
XLogP13.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 513.81
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 (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene?
The IUPAC name of (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene (CID 155705896) is (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene.
What is the SMILES notation for (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene?
The canonical SMILES for (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene is C=C(C)C(CCCC)C(C)C.C=C/C(C)=C/C=C(C)C.C=CC.C=CN.CC.CC.CCC1(C)CCCCC1.
What is the InChIKey of (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene?
The InChIKey is IBZIXQSKXMPXNZ-LLNPSARSSA-N. The full InChI is InChI=1S/C11H22.C9H18.C9H14.C3H6.C2H5N.2C2H6/c1-6-7-8-11(9(2)3)10(4)5;1-3-9(2)7-5-4-6-8-9;1-5-9(4)7-6-8(2)3;1-3-2;1-2-3;2*1-2/h10-11H,2,6-8H2,1,3-5H3;3-8H2,1-2H3;5-7H,1H2,2-4H3;3H,1H2,2H3;2H,1,3H2;2*1-2H3/b;;9-7+;;;;.
What are the key properties of (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene?
(3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene has a molecular weight of 548.04 g/mol, XLogP of 13.81, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,6-dimethylhepta-1,3,5-triene;ethane;ethenamine;1-ethyl-1-methylcyclohexane;2-methyl-3-propan-2-ylhept-1-ene;prop-1-ene is sourced from PubChem (CID 155705896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).