1-butoxy-3-methylidenecyclohexane

C11H20O — CID 91169107

IUPAC1-butoxy-3-methylidenecyclohexane
SMILESC=C1CCCC(OCCCC)C1
InChIInChI=1S/C11H20O/c1-3-4-8-12-11-7-5-6-10(2)9-11/h11H,2-9H2,1H3
InChIKeyRFIRWBUOQUXLOO-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.30
Rot. Bonds4

About 1-butoxy-3-methylidenecyclohexane

1-butoxy-3-methylidenecyclohexane (PubChem CID 91169107) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-butoxy-3-methylidenecyclohexane.

Molecular Properties

Compound Name1-butoxy-3-methylidenecyclohexane
PubChem CID91169107
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-butoxy-3-methylidenecyclohexane
SMILESC=C1CCCC(OCCCC)C1
InChIInChI=1S/C11H20O/c1-3-4-8-12-11-7-5-6-10(2)9-11/h11H,2-9H2,1H3
InChIKeyRFIRWBUOQUXLOO-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran, 2-butyltetrahydro-6-methyl-4-methylene-
CID 91149
Cyclohexanol, 1-methoxy-3-methylene-, (+-)-
CID 145304
2-Propyl-4-methylenetetrahydropyran
CID 12283592
2-Butyl-4-methylenetetrahydropyran
CID 13516143
2-Fluoro-1-methoxy-3-methylidenecyclohexane
CID 90760716
2-Fluoro-4-methoxy-1-methylidenecyclohexane
CID 90976132
1-Fluoro-3-methoxy-5-methylidenecyclohexane
CID 91244013
1-Ethoxy-2-fluoro-4-methylidenecyclohexane
CID 91248539
2-Fluoro-1-methoxy-4-methylidenecyclohexane
CID 91250832
2-Fluoro-1-(2-methoxyethoxy)-4-methylidenecyclohexane
CID 91444583
1-Fluoro-2-methoxy-4-methylidenecyclohexane
CID 91462992
1,3-Difluoro-5-methoxy-2-methylidenecyclohexane
CID 91554036

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-methylidenecyclohexane?
The IUPAC name of 1-butoxy-3-methylidenecyclohexane (CID 91169107) is 1-butoxy-3-methylidenecyclohexane.
What is the SMILES notation for 1-butoxy-3-methylidenecyclohexane?
The canonical SMILES for 1-butoxy-3-methylidenecyclohexane is C=C1CCCC(OCCCC)C1.
What is the InChIKey of 1-butoxy-3-methylidenecyclohexane?
The InChIKey is RFIRWBUOQUXLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-3-4-8-12-11-7-5-6-10(2)9-11/h11H,2-9H2,1H3.
What are the key properties of 1-butoxy-3-methylidenecyclohexane?
1-butoxy-3-methylidenecyclohexane has a molecular weight of 168.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-methylidenecyclohexane is sourced from PubChem (CID 91169107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).