3-ethynyl-4-methylpenta-1,3-diene

C8H10 — CID 142429217

IUPAC3-ethynyl-4-methylpenta-1,3-diene
SMILESC#CC(C=C)=C(C)C
InChIInChI=1S/C8H10/c1-5-8(6-2)7(3)4/h1,6H,2H2,3-4H3
InChIKeyIPRVONPKLQOKJM-UHFFFAOYSA-N
MW106.17 g/mol
LogP2.14
Rot. Bonds1

About 3-ethynyl-4-methylpenta-1,3-diene

3-ethynyl-4-methylpenta-1,3-diene (PubChem CID 142429217) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 3-ethynyl-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name3-ethynyl-4-methylpenta-1,3-diene
PubChem CID142429217
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name3-ethynyl-4-methylpenta-1,3-diene
SMILESC#CC(C=C)=C(C)C
InChIInChI=1S/C8H10/c1-5-8(6-2)7(3)4/h1,6H,2H2,3-4H3
InChIKeyIPRVONPKLQOKJM-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 52.14
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

3-Ethynyl-4-fluorohexa-1,3,5-triene
CID 123323351
(3Z)-3-ethynyl-4-fluoropenta-1,3-diene
CID 144826031
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
CID 167021732
(2E,4E,8E)-5-ethenyl-3-fluoro-8-methyldeca-2,4,8-trien-6-yne
CID 171074942
(3Z)-7-methylocta-3,5,6-trien-1-yne
CID 10749163
3,4-Diethynylhexa-1,3,5-triene
CID 91477623
(3Z)-2,7-dimethylocta-1,3,7-trien-5-yne
CID 91999096
(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
CID 91999195
(3Z)-3,4,7-trimethylocta-3,5,6-trien-1-yne
CID 134977984
(3Z)-4,7-dimethylocta-3,5,6-trien-1-yne
CID 134993314
(3Z)-3,7-dimethylocta-3,5,6-trien-1-yne
CID 134993465
(3Z)-4-methylocta-3,5,6-trien-1-yne
CID 134993608

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-methylpenta-1,3-diene?
The IUPAC name of 3-ethynyl-4-methylpenta-1,3-diene (CID 142429217) is 3-ethynyl-4-methylpenta-1,3-diene.
What is the SMILES notation for 3-ethynyl-4-methylpenta-1,3-diene?
The canonical SMILES for 3-ethynyl-4-methylpenta-1,3-diene is C#CC(C=C)=C(C)C.
What is the InChIKey of 3-ethynyl-4-methylpenta-1,3-diene?
The InChIKey is IPRVONPKLQOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-5-8(6-2)7(3)4/h1,6H,2H2,3-4H3.
What are the key properties of 3-ethynyl-4-methylpenta-1,3-diene?
3-ethynyl-4-methylpenta-1,3-diene has a molecular weight of 106.17 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-methylpenta-1,3-diene is sourced from PubChem (CID 142429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).