2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

C14H24O3 — CID 90359350

IUPAC2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C14H24O3/c1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h2,6-10H2,1,3-5H3
InChIKeyHWXZEABXHHWCCE-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.23
Rot. Bonds4

About 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 90359350) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID90359350
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C14H24O3/c1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h2,6-10H2,1,3-5H3
InChIKeyHWXZEABXHHWCCE-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (CID 90359350) is 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1.
What is the InChIKey of 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is HWXZEABXHHWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h2,6-10H2,1,3-5H3.
What are the key properties of 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 90359350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).