(3E)-2-methylhepta-1,3-diene

C8H14 — CID 12928201

IUPAC(3E)-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C/CCC
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h6-7H,2,4-5H2,1,3H3/b7-6+
InChIKeySKPOBHBERPAXFE-VOTSOKGWSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds3

About (3E)-2-methylhepta-1,3-diene

(3E)-2-methylhepta-1,3-diene (PubChem CID 12928201) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (3E)-2-methylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-methylhepta-1,3-diene
PubChem CID12928201
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(3E)-2-methylhepta-1,3-diene
SMILESC=C(C)/C=C/CCC
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h6-7H,2,4-5H2,1,3H3/b7-6+
InChIKeySKPOBHBERPAXFE-VOTSOKGWSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methylhepta-1,3-diene
CID 54310621
acetic acid;(3Z)-2-methylhepta-1,3-diene;propane
CID 145349004
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
(E)-2-methylidenehept-3-en-1-ol
CID 173423370
(E)-6-methylidenenon-4-ene
CID 14364497
hex-2-enamide;2-methylprop-2-enamide
CID 174909220
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
(3Z)-2,7-dimethylocta-1,3,6-triene;ethene
CID 143233879
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
6-methylhepta-4,6-dien-1-imine
CID 123768146
2-methylundeca-1,3,6,10-tetraene
CID 123646440
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylhepta-1,3-diene?
The IUPAC name of (3E)-2-methylhepta-1,3-diene (CID 12928201) is (3E)-2-methylhepta-1,3-diene.
What is the SMILES notation for (3E)-2-methylhepta-1,3-diene?
The canonical SMILES for (3E)-2-methylhepta-1,3-diene is C=C(C)/C=C/CCC.
What is the InChIKey of (3E)-2-methylhepta-1,3-diene?
The InChIKey is SKPOBHBERPAXFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h6-7H,2,4-5H2,1,3H3/b7-6+.
What are the key properties of (3E)-2-methylhepta-1,3-diene?
(3E)-2-methylhepta-1,3-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylhepta-1,3-diene is sourced from PubChem (CID 12928201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).