4-ethylhepta-1,3-dien-5-yne

C9H12 — CID 123484500

IUPAC4-ethylhepta-1,3-dien-5-yne
SMILESC=CC=C(C#CC)CC
InChIInChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h4,7H,1,6H2,2-3H3
InChIKeyYJGFAEUYPCFLNV-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds2

About 4-ethylhepta-1,3-dien-5-yne

4-ethylhepta-1,3-dien-5-yne (PubChem CID 123484500) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4-ethylhepta-1,3-dien-5-yne.

Molecular Properties

Compound Name4-ethylhepta-1,3-dien-5-yne
PubChem CID123484500
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4-ethylhepta-1,3-dien-5-yne
SMILESC=CC=C(C#CC)CC
InChIInChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h4,7H,1,6H2,2-3H3
InChIKeyYJGFAEUYPCFLNV-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'}

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Related Compounds

(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene
CID 143502178
3-ethyl-N-methylhex-2-en-4-yn-1-amine
CID 123486240
ethane;(3E)-4-fluoro-5-methylideneocta-1,3-dien-6-yne
CID 145351240
(3Z)-3-ethylhexa-1,3,5-trien-2-amine
CID 143431961
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(3E)-4-fluorohexa-1,3-diene
CID 88586520
2-prop-2-enylidenehexanenitrile
CID 88965787
ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne
CID 145005025
(3Z,5E)-4-prop-1-ynylocta-1,3,5-trien-7-yne
CID 53381529
ethane;(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 143713384

Frequently Asked Questions

What is the IUPAC name of 4-ethylhepta-1,3-dien-5-yne?
The IUPAC name of 4-ethylhepta-1,3-dien-5-yne (CID 123484500) is 4-ethylhepta-1,3-dien-5-yne.
What is the SMILES notation for 4-ethylhepta-1,3-dien-5-yne?
The canonical SMILES for 4-ethylhepta-1,3-dien-5-yne is C=CC=C(C#CC)CC.
What is the InChIKey of 4-ethylhepta-1,3-dien-5-yne?
The InChIKey is YJGFAEUYPCFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-7-9(6-3)8-5-2/h4,7H,1,6H2,2-3H3.
What are the key properties of 4-ethylhepta-1,3-dien-5-yne?
4-ethylhepta-1,3-dien-5-yne 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-ethylhepta-1,3-dien-5-yne is sourced from PubChem (CID 123484500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).