3-ethylidene-2-methylhex-1-en-4-yne

C9H12 — CID 534155

IUPAC3-ethylidene-2-methylhex-1-en-4-yne
SMILESC=C(C)C(C#CC)=CC
InChIInChI=1S/C9H12/c1-5-7-9(6-2)8(3)4/h6H,3H2,1-2,4H3
InChIKeyDBSQLZWKOSYUAZ-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds1

About 3-ethylidene-2-methylhex-1-en-4-yne

3-ethylidene-2-methylhex-1-en-4-yne (PubChem CID 534155) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 3-ethylidene-2-methylhex-1-en-4-yne.

Molecular Properties

Compound Name3-ethylidene-2-methylhex-1-en-4-yne
PubChem CID534155
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name3-ethylidene-2-methylhex-1-en-4-yne
SMILESC=C(C)C(C#CC)=CC
InChIInChI=1S/C9H12/c1-5-7-9(6-2)8(3)4/h6H,3H2,1-2,4H3
InChIKeyDBSQLZWKOSYUAZ-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Dimethylhexadiene
CID 6365525
2,4-Dimethylpenta-1,3-diene
CID 66080
Cosmene
CID 5368451
Aethusin
CID 5281130
2,4-Hexadiene, 3,4-dimethyl-, (E,Z)-
CID 5368977
(E,E)-2,4-Hexadiene, 3,4-dimethyl-
CID 5462959
(E)-2,4-Hexadiene, 2,4-dimethyl-
CID 5463557
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
2,5-Dimethyl-1,3,5-hexatriene
CID 5463210
(3E,5Z)-2,6-dimethylocta-1,3,5,7-tetraene
CID 12304092
(E)-1,3-Pentadiene, 2,3-dimethyl-
CID 5367615

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-2-methylhex-1-en-4-yne?
The IUPAC name of 3-ethylidene-2-methylhex-1-en-4-yne (CID 534155) is 3-ethylidene-2-methylhex-1-en-4-yne.
What is the SMILES notation for 3-ethylidene-2-methylhex-1-en-4-yne?
The canonical SMILES for 3-ethylidene-2-methylhex-1-en-4-yne is C=C(C)C(C#CC)=CC.
What is the InChIKey of 3-ethylidene-2-methylhex-1-en-4-yne?
The InChIKey is DBSQLZWKOSYUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-5-7-9(6-2)8(3)4/h6H,3H2,1-2,4H3.
What are the key properties of 3-ethylidene-2-methylhex-1-en-4-yne?
3-ethylidene-2-methylhex-1-en-4-yne has a molecular weight of 120.19 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-2-methylhex-1-en-4-yne is sourced from PubChem (CID 534155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).