1-(2-ethoxypropan-2-yl)-4-methylcyclohexene

C12H22O — CID 14919905

IUPAC1-(2-ethoxypropan-2-yl)-4-methylcyclohexene
SMILESCCOC(C)(C)C1=CCC(C)CC1
InChIInChI=1S/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h8,10H,5-7,9H2,1-4H3
InChIKeyKXBYXNBDPADEQX-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds3

About 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene

1-(2-ethoxypropan-2-yl)-4-methylcyclohexene (PubChem CID 14919905) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene.

Molecular Properties

Compound Name1-(2-ethoxypropan-2-yl)-4-methylcyclohexene
PubChem CID14919905
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-(2-ethoxypropan-2-yl)-4-methylcyclohexene
SMILESCCOC(C)(C)C1=CCC(C)CC1
InChIInChI=1S/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h8,10H,5-7,9H2,1-4H3
InChIKeyKXBYXNBDPADEQX-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene?
The IUPAC name of 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene (CID 14919905) is 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene.
What is the SMILES notation for 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene?
The canonical SMILES for 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene is CCOC(C)(C)C1=CCC(C)CC1.
What is the InChIKey of 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene?
The InChIKey is KXBYXNBDPADEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene?
1-(2-ethoxypropan-2-yl)-4-methylcyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypropan-2-yl)-4-methylcyclohexene is sourced from PubChem (CID 14919905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).