(3S,4E)-3-ethylhexa-1,4-diene

C8H14 — CID 163087431

IUPAC(3S,4E)-3-ethylhexa-1,4-diene
SMILESC=C[C@@H](/C=C/C)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+/t8-/m1/s1
InChIKeyAGZNHDUBGPTFIN-RXLGXGPVSA-N
MW110.20 g/mol
LogP2.77
Rot. Bonds3

About (3S,4E)-3-ethylhexa-1,4-diene

(3S,4E)-3-ethylhexa-1,4-diene (PubChem CID 163087431) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (3S,4E)-3-ethylhexa-1,4-diene.

Molecular Properties

Compound Name(3S,4E)-3-ethylhexa-1,4-diene
PubChem CID163087431
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(3S,4E)-3-ethylhexa-1,4-diene
SMILESC=C[C@@H](/C=C/C)CC
InChIInChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+/t8-/m1/s1
InChIKeyAGZNHDUBGPTFIN-RXLGXGPVSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-3-(2-chloroethyl)hexa-1,4-diene
CID 170198922
(4Z)-3-ethylnona-1,4-diene
CID 178125960
ethanol;2-ethylbut-3-enal
CID 87214111
(6E)-3,5-dimethylocta-1,6-diene
CID 5365812
(3S,4E)-3-methylhexa-1,4-diene
CID 173019569
(E)-hex-4-en-3-ol
CID 5366234
(3S,4R,5E)-hepta-1,5-diene-3,4-diol
CID 131234166
(Z)-N-methylhex-4-en-3-amine
CID 143219516
(E)-4-methylpent-2-ene;propane
CID 142019888
5-butan-2-ylocta-1,6-diene
CID 123143633
4-ethyl-5,5-dimethylhex-2-ene
CID 91256075
4-ethylhept-2-ene
CID 54449444

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-3-ethylhexa-1,4-diene?
The IUPAC name of (3S,4E)-3-ethylhexa-1,4-diene (CID 163087431) is (3S,4E)-3-ethylhexa-1,4-diene.
What is the SMILES notation for (3S,4E)-3-ethylhexa-1,4-diene?
The canonical SMILES for (3S,4E)-3-ethylhexa-1,4-diene is C=C[C@@H](/C=C/C)CC.
What is the InChIKey of (3S,4E)-3-ethylhexa-1,4-diene?
The InChIKey is AGZNHDUBGPTFIN-RXLGXGPVSA-N. The full InChI is InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+/t8-/m1/s1.
What are the key properties of (3S,4E)-3-ethylhexa-1,4-diene?
(3S,4E)-3-ethylhexa-1,4-diene has a molecular weight of 110.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-3-ethylhexa-1,4-diene is sourced from PubChem (CID 163087431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).