2-Methyl-1,5-heptadiene

C8H14 — CID 291987

IUPAC(5E)-2-methylhepta-1,5-diene
SMILESC/C=C/CCC(=C)C
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4-5H,2,6-7H2,1,3H3/b5-4+
InChIKeyLXKRFDPUBWVICN-SNAWJCMRSA-N
MW110.20 g/mol
LogP3.30
Rot. Bonds3

About 2-Methyl-1,5-heptadiene

2-Methyl-1,5-heptadiene (PubChem CID 291987) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (5E)-2-methylhepta-1,5-diene.

Molecular Properties

Compound Name2-Methyl-1,5-heptadiene
PubChem CID291987
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(5E)-2-methylhepta-1,5-diene
SMILESC/C=C/CCC(=C)C
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4-5H,2,6-7H2,1,3H3/b5-4+
InChIKeyLXKRFDPUBWVICN-SNAWJCMRSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity88

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-Octene
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beta-Farnesene
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Dihydromyrcene
CID 17090
1-Methylcyclohexa-1,3-diene
CID 121731
Dihydromyrcene, (+)-
CID 10887985
3-Ethyl-2-pentene
CID 13159
2-Heptene
CID 11611
2,3-Dimethyl-1,4-hexadiene
CID 5368910

Frequently Asked Questions

What is the IUPAC name of 2-Methyl-1,5-heptadiene?
The IUPAC name of 2-Methyl-1,5-heptadiene (CID 291987) is (5E)-2-methylhepta-1,5-diene.
What is the SMILES notation for 2-Methyl-1,5-heptadiene?
The canonical SMILES for 2-Methyl-1,5-heptadiene is C/C=C/CCC(=C)C.
What is the InChIKey of 2-Methyl-1,5-heptadiene?
The InChIKey is LXKRFDPUBWVICN-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4-5H,2,6-7H2,1,3H3/b5-4+.
What are the key properties of 2-Methyl-1,5-heptadiene?
2-Methyl-1,5-heptadiene has a molecular weight of 110.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-1,5-heptadiene is sourced from PubChem (CID 291987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).