3-methoxy-3-pentan-3-ylcyclohexene

C12H22O — CID 155206055

IUPAC3-methoxy-3-pentan-3-ylcyclohexene
SMILESCCC(CC)C1(OC)C=CCCC1
InChIInChI=1S/C12H22O/c1-4-11(5-2)12(13-3)9-7-6-8-10-12/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeySWXDNBKNSMEBBV-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds4

About 3-methoxy-3-pentan-3-ylcyclohexene

3-methoxy-3-pentan-3-ylcyclohexene (PubChem CID 155206055) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-methoxy-3-pentan-3-ylcyclohexene.

Molecular Properties

Compound Name3-methoxy-3-pentan-3-ylcyclohexene
PubChem CID155206055
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-methoxy-3-pentan-3-ylcyclohexene
SMILESCCC(CC)C1(OC)C=CCCC1
InChIInChI=1S/C12H22O/c1-4-11(5-2)12(13-3)9-7-6-8-10-12/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeySWXDNBKNSMEBBV-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 3-methoxy-3-pentan-3-ylcyclohexene?
The IUPAC name of 3-methoxy-3-pentan-3-ylcyclohexene (CID 155206055) is 3-methoxy-3-pentan-3-ylcyclohexene.
What is the SMILES notation for 3-methoxy-3-pentan-3-ylcyclohexene?
The canonical SMILES for 3-methoxy-3-pentan-3-ylcyclohexene is CCC(CC)C1(OC)C=CCCC1.
What is the InChIKey of 3-methoxy-3-pentan-3-ylcyclohexene?
The InChIKey is SWXDNBKNSMEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-11(5-2)12(13-3)9-7-6-8-10-12/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of 3-methoxy-3-pentan-3-ylcyclohexene?
3-methoxy-3-pentan-3-ylcyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-pentan-3-ylcyclohexene is sourced from PubChem (CID 155206055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).