1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene

C12H18O — CID 42611421

IUPAC1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene
SMILESC=C(/C=C/OCC)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-3-13-10-9-11(2)12-7-5-4-6-8-12/h7,9-10H,2-6,8H2,1H3/b10-9+
InChIKeyKFSNMRDCTYRAOR-MDZDMXLPSA-N
MW178.27 g/mol
LogP3.59
Rot. Bonds4

About 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene

1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene (PubChem CID 42611421) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene.

Molecular Properties

Compound Name1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene
PubChem CID42611421
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene
SMILESC=C(/C=C/OCC)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-3-13-10-9-11(2)12-7-5-4-6-8-12/h7,9-10H,2-6,8H2,1H3/b10-9+
InChIKeyKFSNMRDCTYRAOR-MDZDMXLPSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene?
The IUPAC name of 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene (CID 42611421) is 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene.
What is the SMILES notation for 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene?
The canonical SMILES for 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene is C=C(/C=C/OCC)C1=CCCCC1.
What is the InChIKey of 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene?
The InChIKey is KFSNMRDCTYRAOR-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18O/c1-3-13-10-9-11(2)12-7-5-4-6-8-12/h7,9-10H,2-6,8H2,1H3/b10-9+.
What are the key properties of 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene?
1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene has a molecular weight of 178.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-ethoxybuta-1,3-dien-2-yl]cyclohexene is sourced from PubChem (CID 42611421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).