(3E)-5-methoxyhexa-1,3-diene

C7H12O — CID 13463245

IUPAC(3E)-5-methoxyhexa-1,3-diene
SMILESC=C/C=C/C(C)OC
InChIInChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4-7H,1H2,2-3H3/b6-5+
InChIKeyHMFXXDINTCMACP-AATRIKPKSA-N
MW112.17 g/mol
LogP1.76
Rot. Bonds3

About (3E)-5-methoxyhexa-1,3-diene

(3E)-5-methoxyhexa-1,3-diene (PubChem CID 13463245) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (3E)-5-methoxyhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-5-methoxyhexa-1,3-diene
PubChem CID13463245
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(3E)-5-methoxyhexa-1,3-diene
SMILESC=C/C=C/C(C)OC
InChIInChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4-7H,1H2,2-3H3/b6-5+
InChIKeyHMFXXDINTCMACP-AATRIKPKSA-N
XLogP1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-6-methoxyhepta-2,4-diene
CID 58952970
(3Z)-5-[(E)-prop-1-enoxy]hexa-1,3-diene
CID 118181315
(3E)-5-methylhepta-1,3,6-triene
CID 5367027
1-methoxypenta-2,4-diene-1-sulfonic acid
CID 123324786
(2R,3R,4E)-hepta-4,6-diene-2,3-diol
CID 156581778
3,5-dimethoxy-2,4-dimethylnona-6,8-dien-1-ol
CID 123228033
(E,4S)-4-methoxypent-2-enenitrile
CID 100950692
(3E,6E,8E)-5-methyldeca-1,3,6,8-tetraene
CID 132576789
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
5-ethyl-6-methylhepta-1,3-diene
CID 91204773
(3E,7E)-9-methyldeca-1,3,7-triene
CID 101414428
dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate
CID 10977612

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxyhexa-1,3-diene?
The IUPAC name of (3E)-5-methoxyhexa-1,3-diene (CID 13463245) is (3E)-5-methoxyhexa-1,3-diene.
What is the SMILES notation for (3E)-5-methoxyhexa-1,3-diene?
The canonical SMILES for (3E)-5-methoxyhexa-1,3-diene is C=C/C=C/C(C)OC.
What is the InChIKey of (3E)-5-methoxyhexa-1,3-diene?
The InChIKey is HMFXXDINTCMACP-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-6-7(2)8-3/h4-7H,1H2,2-3H3/b6-5+.
What are the key properties of (3E)-5-methoxyhexa-1,3-diene?
(3E)-5-methoxyhexa-1,3-diene has a molecular weight of 112.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxyhexa-1,3-diene is sourced from PubChem (CID 13463245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).