ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene

C31H64 — CID 143261188

IUPACethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene
SMILESC=C(/C=C(\CC)CC(C)C)CC.C=CCCCCC(=C)CCCCC.CC.CC.CC
InChIInChI=1S/C13H24.C12H22.3C2H6/c1-4-6-8-10-12-13(3)11-9-7-5-2;1-6-11(5)9-12(7-2)8-10(3)4;3*1-2/h4H,1,3,5-12H2,2H3;9-10H,5-8H2,1-4H3;3*1-2H3/b;12-9+;;;
InChIKeyBAMQSHHXYXXTBF-RJWFDVDNSA-N
MW436.85 g/mol
LogP12.28
Rot. Bonds14

About ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene

ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene (PubChem CID 143261188) has the molecular formula C31H64 and a molecular weight of 436.85 g/mol. Its IUPAC name is ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene.

Molecular Properties

Compound Nameethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene
PubChem CID143261188
Molecular FormulaC31H64
Molecular Weight436.85 g/mol
Exact Mass436.50
IUPAC Nameethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene
SMILESC=C(/C=C(\CC)CC(C)C)CC.C=CCCCCC(=C)CCCCC.CC.CC.CC
InChIInChI=1S/C13H24.C12H22.3C2H6/c1-4-6-8-10-12-13(3)11-9-7-5-2;1-6-11(5)9-12(7-2)8-10(3)4;3*1-2/h4H,1,3,5-12H2,2H3;9-10H,5-8H2,1-4H3;3*1-2H3/b;12-9+;;;
InChIKeyBAMQSHHXYXXTBF-RJWFDVDNSA-N
XLogP12.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene 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 ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene?
The IUPAC name of ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene (CID 143261188) is ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene.
What is the SMILES notation for ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene?
The canonical SMILES for ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene is C=C(/C=C(\CC)CC(C)C)CC.C=CCCCCC(=C)CCCCC.CC.CC.CC.
What is the InChIKey of ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene?
The InChIKey is BAMQSHHXYXXTBF-RJWFDVDNSA-N. The full InChI is InChI=1S/C13H24.C12H22.3C2H6/c1-4-6-8-10-12-13(3)11-9-7-5-2;1-6-11(5)9-12(7-2)8-10(3)4;3*1-2/h4H,1,3,5-12H2,2H3;9-10H,5-8H2,1-4H3;3*1-2H3/b;12-9+;;;.
What are the key properties of ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene?
ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene has a molecular weight of 436.85 g/mol, XLogP of 12.28, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-ethyl-2-methyl-6-methylideneoct-4-ene;7-methylidenedodec-1-ene is sourced from PubChem (CID 143261188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).