3-methylbut-3-enoxycyclohexane

C11H20O — CID 21270362

IUPAC3-methylbut-3-enoxycyclohexane
SMILESC=C(C)CCOC1CCCCC1
InChIInChI=1S/C11H20O/c1-10(2)8-9-12-11-6-4-3-5-7-11/h11H,1,3-9H2,2H3
InChIKeyITRLNUFJNQJMAB-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.30
Rot. Bonds4

About 3-methylbut-3-enoxycyclohexane

3-methylbut-3-enoxycyclohexane (PubChem CID 21270362) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-methylbut-3-enoxycyclohexane.

Molecular Properties

Compound Name3-methylbut-3-enoxycyclohexane
PubChem CID21270362
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-methylbut-3-enoxycyclohexane
SMILESC=C(C)CCOC1CCCCC1
InChIInChI=1S/C11H20O/c1-10(2)8-9-12-11-6-4-3-5-7-11/h11H,1,3-9H2,2H3
InChIKeyITRLNUFJNQJMAB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enoxycyclohexane?
The IUPAC name of 3-methylbut-3-enoxycyclohexane (CID 21270362) is 3-methylbut-3-enoxycyclohexane.
What is the SMILES notation for 3-methylbut-3-enoxycyclohexane?
The canonical SMILES for 3-methylbut-3-enoxycyclohexane is C=C(C)CCOC1CCCCC1.
What is the InChIKey of 3-methylbut-3-enoxycyclohexane?
The InChIKey is ITRLNUFJNQJMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-10(2)8-9-12-11-6-4-3-5-7-11/h11H,1,3-9H2,2H3.
What are the key properties of 3-methylbut-3-enoxycyclohexane?
3-methylbut-3-enoxycyclohexane 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 3-methylbut-3-enoxycyclohexane is sourced from PubChem (CID 21270362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).