3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene

C12H18 — CID 141197740

IUPAC3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
SMILESC=CCC(C(=C)C)=C(C=C)CC
InChIInChI=1S/C12H18/c1-6-9-12(10(4)5)11(7-2)8-3/h6-7H,1-2,4,8-9H2,3,5H3
InChIKeyYIECIUMFJUVWHK-UHFFFAOYSA-N
MW162.28 g/mol
LogP4.03
Rot. Bonds5

About 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene

3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene (PubChem CID 141197740) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene.

Molecular Properties

Compound Name3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
PubChem CID141197740
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
SMILESC=CCC(C(=C)C)=C(C=C)CC
InChIInChI=1S/C12H18/c1-6-9-12(10(4)5)11(7-2)8-3/h6-7H,1-2,4,8-9H2,3,5H3
InChIKeyYIECIUMFJUVWHK-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-ethyl-4-iodopenta-1,3-diene
CID 88557355
(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
CID 143938090
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
but-1-ene;2-methylbut-1-ene
CID 90770104
(3Z,5Z)-3,4-diethylocta-1,3,5,7-tetraene;ethane
CID 162432866
(5Z)-4-methylidenehepta-1,5-diene
CID 143920725
4-methylidenehepta-1,5-diene
CID 76553064
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433
(3Z)-5-ethyl-6-methylhepta-1,3,5-triene
CID 143033929
(2E)-2-ethenyl-3,4-dimethylpenta-2,4-dien-1-amine
CID 142547585
4-ethylidene-6,7-dimethylnona-1,6-diene
CID 54551976
(E)-5-ethenyl-6-prop-2-enyldec-5-ene
CID 101214127

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene?
The IUPAC name of 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene (CID 141197740) is 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene.
What is the SMILES notation for 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene?
The canonical SMILES for 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene is C=CCC(C(=C)C)=C(C=C)CC.
What is the InChIKey of 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene?
The InChIKey is YIECIUMFJUVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-6-9-12(10(4)5)11(7-2)8-3/h6-7H,1-2,4,8-9H2,3,5H3.
What are the key properties of 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene?
3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene has a molecular weight of 162.28 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene is sourced from PubChem (CID 141197740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).