3-ethylhexa-1,2-diene

C8H14 — CID 19814872

IUPAC3-ethylhexa-1,2-diene
SMILESC=C=C(CC)CCC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h2,4,6-7H2,1,3H3
InChIKeyJWTYNQPGUGMEAK-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.91
Rot. Bonds3

About 3-ethylhexa-1,2-diene

3-ethylhexa-1,2-diene (PubChem CID 19814872) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 3-ethylhexa-1,2-diene.

Molecular Properties

Compound Name3-ethylhexa-1,2-diene
PubChem CID19814872
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name3-ethylhexa-1,2-diene
SMILESC=C=C(CC)CCC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h2,4,6-7H2,1,3H3
InChIKeyJWTYNQPGUGMEAK-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhexa-1,2-diene?
The IUPAC name of 3-ethylhexa-1,2-diene (CID 19814872) is 3-ethylhexa-1,2-diene.
What is the SMILES notation for 3-ethylhexa-1,2-diene?
The canonical SMILES for 3-ethylhexa-1,2-diene is C=C=C(CC)CCC.
What is the InChIKey of 3-ethylhexa-1,2-diene?
The InChIKey is JWTYNQPGUGMEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h2,4,6-7H2,1,3H3.
What are the key properties of 3-ethylhexa-1,2-diene?
3-ethylhexa-1,2-diene has a molecular weight of 110.20 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexa-1,2-diene is sourced from PubChem (CID 19814872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).