4-ethynyl-2-methylhexa-2,4-diene

C9H12 — CID 90854548

IUPAC4-ethynyl-2-methylhexa-2,4-diene
SMILESC#CC(C=C(C)C)=CC
InChIInChI=1S/C9H12/c1-5-9(6-2)7-8(3)4/h1,6-7H,2-4H3
InChIKeyGGAXXGBCCJZNAX-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds1

About 4-ethynyl-2-methylhexa-2,4-diene

4-ethynyl-2-methylhexa-2,4-diene (PubChem CID 90854548) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4-ethynyl-2-methylhexa-2,4-diene.

Molecular Properties

Compound Name4-ethynyl-2-methylhexa-2,4-diene
PubChem CID90854548
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4-ethynyl-2-methylhexa-2,4-diene
SMILESC#CC(C=C(C)C)=CC
InChIInChI=1S/C9H12/c1-5-9(6-2)7-8(3)4/h1,6-7H,2-4H3
InChIKeyGGAXXGBCCJZNAX-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

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
1,2,3,4-Tetramethyl-butadien
CID 137590
2,4-Hexadiene, 3,4-dimethyl-, (Z,Z)-
CID 5368954
(Z)-2,4-Hexadiene, 2,4-dimethyl-
CID 5463556
3,5-Dimethylhex-3-en-1-yne
CID 6366132
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864
6-Methyl-5-hepten-1-yne
CID 519983
7-Methyl-3-methyleneoct-6-en-1-yne
CID 11018920

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylhexa-2,4-diene?
The IUPAC name of 4-ethynyl-2-methylhexa-2,4-diene (CID 90854548) is 4-ethynyl-2-methylhexa-2,4-diene.
What is the SMILES notation for 4-ethynyl-2-methylhexa-2,4-diene?
The canonical SMILES for 4-ethynyl-2-methylhexa-2,4-diene is C#CC(C=C(C)C)=CC.
What is the InChIKey of 4-ethynyl-2-methylhexa-2,4-diene?
The InChIKey is GGAXXGBCCJZNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-5-9(6-2)7-8(3)4/h1,6-7H,2-4H3.
What are the key properties of 4-ethynyl-2-methylhexa-2,4-diene?
4-ethynyl-2-methylhexa-2,4-diene 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 4-ethynyl-2-methylhexa-2,4-diene is sourced from PubChem (CID 90854548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).