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

C12H22O — CID 10631304

IUPAC(1E)-1-butoxy-4-ethylhexa-1,3-diene
SMILESCCCCO/C=C/C=C(CC)CC
InChIInChI=1S/C12H22O/c1-4-7-10-13-11-8-9-12(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3/b11-8+
InChIKeyVALKWKNUIUWEPC-DHZHZOJOSA-N
MW182.31 g/mol
LogP4.06
Rot. Bonds7

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

(1E)-1-butoxy-4-ethylhexa-1,3-diene (PubChem CID 10631304) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1E)-1-butoxy-4-ethylhexa-1,3-diene.

Molecular Properties

Compound Name(1E)-1-butoxy-4-ethylhexa-1,3-diene
PubChem CID10631304
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1E)-1-butoxy-4-ethylhexa-1,3-diene
SMILESCCCCO/C=C/C=C(CC)CC
InChIInChI=1S/C12H22O/c1-4-7-10-13-11-8-9-12(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3/b11-8+
InChIKeyVALKWKNUIUWEPC-DHZHZOJOSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-butoxy-4-ethylhexa-1,3-diene?
The IUPAC name of (1E)-1-butoxy-4-ethylhexa-1,3-diene (CID 10631304) is (1E)-1-butoxy-4-ethylhexa-1,3-diene.
What is the SMILES notation for (1E)-1-butoxy-4-ethylhexa-1,3-diene?
The canonical SMILES for (1E)-1-butoxy-4-ethylhexa-1,3-diene is CCCCO/C=C/C=C(CC)CC.
What is the InChIKey of (1E)-1-butoxy-4-ethylhexa-1,3-diene?
The InChIKey is VALKWKNUIUWEPC-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H22O/c1-4-7-10-13-11-8-9-12(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3/b11-8+.
What are the key properties of (1E)-1-butoxy-4-ethylhexa-1,3-diene?
(1E)-1-butoxy-4-ethylhexa-1,3-diene has a molecular weight of 182.31 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butoxy-4-ethylhexa-1,3-diene is sourced from PubChem (CID 10631304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).