4-ethynylhepta-2,4-diene

C9H12 — CID 90938785

IUPAC4-ethynylhepta-2,4-diene
SMILESC#CC(C=CC)=CCC
InChIInChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h3-4,7-8H,5H2,1-2H3
InChIKeyLMYDLSVCFUZSFW-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds2

About 4-ethynylhepta-2,4-diene

4-ethynylhepta-2,4-diene (PubChem CID 90938785) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4-ethynylhepta-2,4-diene.

Molecular Properties

Compound Name4-ethynylhepta-2,4-diene
PubChem CID90938785
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4-ethynylhepta-2,4-diene
SMILESC#CC(C=CC)=CCC
InChIInChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h3-4,7-8H,5H2,1-2H3
InChIKeyLMYDLSVCFUZSFW-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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'}

Analyze 4-ethynylhepta-2,4-diene 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

(2Z,4E)-4-prop-1-ynylhepta-2,4-diene
CID 143706304
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
4-ethylidene-5-methylocta-2,5-diene
CID 123325862
N-methyl-3-prop-1-enylhex-3-en-2-amine
CID 123966839
benzene;ethane;(2Z,4Z)-4-methylhepta-2,4-diene
CID 144597093
(3E,5E)-3,5-dimethylocta-3,5-dien-1-yne
CID 24970719
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(3Z)-N-prop-2-ynylpenta-1,3-dien-2-amine
CID 155328555
(2Z,4Z)-2-ethynylhexa-2,4-diene-1,3-diamine
CID 138655682
(Z)-1-fluoro-3-[(Z)-prop-1-enyl]hex-3-en-1-ol
CID 129172048
(2Z,4Z,6Z)-6-chloro-4-methylnona-2,4,6-triene
CID 142050901
(2E,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dienamide
CID 89285655

Frequently Asked Questions

What is the IUPAC name of 4-ethynylhepta-2,4-diene?
The IUPAC name of 4-ethynylhepta-2,4-diene (CID 90938785) is 4-ethynylhepta-2,4-diene.
What is the SMILES notation for 4-ethynylhepta-2,4-diene?
The canonical SMILES for 4-ethynylhepta-2,4-diene is C#CC(C=CC)=CCC.
What is the InChIKey of 4-ethynylhepta-2,4-diene?
The InChIKey is LMYDLSVCFUZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 4-ethynylhepta-2,4-diene?
4-ethynylhepta-2,4-diene has a molecular weight of 120.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylhepta-2,4-diene is sourced from PubChem (CID 90938785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).