3,5-dimethylhepta-1,2,4-trien-6-yne

C9H10 — CID 91021985

IUPAC3,5-dimethylhepta-1,2,4-trien-6-yne
SMILESC#CC(C)=CC(C)=C=C
InChIInChI=1S/C9H10/c1-5-8(3)7-9(4)6-2/h1,7H,2H2,3-4H3
InChIKeyRKPHWDAMJDNCID-UHFFFAOYSA-N
MW118.18 g/mol
LogP2.30
Rot. Bonds1

About 3,5-dimethylhepta-1,2,4-trien-6-yne

3,5-dimethylhepta-1,2,4-trien-6-yne (PubChem CID 91021985) has the molecular formula C9H10 and a molecular weight of 118.18 g/mol. Its IUPAC name is 3,5-dimethylhepta-1,2,4-trien-6-yne.

Molecular Properties

Compound Name3,5-dimethylhepta-1,2,4-trien-6-yne
PubChem CID91021985
Molecular FormulaC9H10
Molecular Weight118.18 g/mol
Exact Mass118.08
IUPAC Name3,5-dimethylhepta-1,2,4-trien-6-yne
SMILESC#CC(C)=CC(C)=C=C
InChIInChI=1S/C9H10/c1-5-8(3)7-9(4)6-2/h1,7H,2H2,3-4H3
InChIKeyRKPHWDAMJDNCID-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 52.30
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 3,5-dimethylhepta-1,2,4-trien-6-yne?
The IUPAC name of 3,5-dimethylhepta-1,2,4-trien-6-yne (CID 91021985) is 3,5-dimethylhepta-1,2,4-trien-6-yne.
What is the SMILES notation for 3,5-dimethylhepta-1,2,4-trien-6-yne?
The canonical SMILES for 3,5-dimethylhepta-1,2,4-trien-6-yne is C#CC(C)=CC(C)=C=C.
What is the InChIKey of 3,5-dimethylhepta-1,2,4-trien-6-yne?
The InChIKey is RKPHWDAMJDNCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10/c1-5-8(3)7-9(4)6-2/h1,7H,2H2,3-4H3.
What are the key properties of 3,5-dimethylhepta-1,2,4-trien-6-yne?
3,5-dimethylhepta-1,2,4-trien-6-yne has a molecular weight of 118.18 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhepta-1,2,4-trien-6-yne is sourced from PubChem (CID 91021985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).