(E)-3-methylhept-2-en-5-yne

C8H12 — CID 134971536

IUPAC(E)-3-methylhept-2-en-5-yne
SMILESCC#CC/C(C)=C/C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h5H,7H2,1-3H3/b8-5+
InChIKeyXTXBEENXPYBDIP-VMPITWQZSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds1

About (E)-3-methylhept-2-en-5-yne

(E)-3-methylhept-2-en-5-yne (PubChem CID 134971536) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (E)-3-methylhept-2-en-5-yne.

Molecular Properties

Compound Name(E)-3-methylhept-2-en-5-yne
PubChem CID134971536
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(E)-3-methylhept-2-en-5-yne
SMILESCC#CC/C(C)=C/C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h5H,7H2,1-3H3/b8-5+
InChIKeyXTXBEENXPYBDIP-VMPITWQZSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (E)-3-methylhept-2-en-5-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Npc69930
CID 5358333
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
3,5-Dimethylhex-3-en-1-yne
CID 6366132
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864
1,4-Tridecadiene-7,9-diyne
CID 163088238
6-Methyl-5-hepten-1-yne
CID 519983
(5E)-6,10-Dimethyl-5,9-undecadien-1-yne
CID 5365876
7-Methyl-3-methyleneoct-6-en-1-yne
CID 11018920
(3Z)-3,7-Dimethyl-3,6-octadien-1-yne
CID 14496262
(5E)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 13757540

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhept-2-en-5-yne?
The IUPAC name of (E)-3-methylhept-2-en-5-yne (CID 134971536) is (E)-3-methylhept-2-en-5-yne.
What is the SMILES notation for (E)-3-methylhept-2-en-5-yne?
The canonical SMILES for (E)-3-methylhept-2-en-5-yne is CC#CC/C(C)=C/C.
What is the InChIKey of (E)-3-methylhept-2-en-5-yne?
The InChIKey is XTXBEENXPYBDIP-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h5H,7H2,1-3H3/b8-5+.
What are the key properties of (E)-3-methylhept-2-en-5-yne?
(E)-3-methylhept-2-en-5-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhept-2-en-5-yne is sourced from PubChem (CID 134971536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).