2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

C14H24O2 — CID 522673

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
SMILESCC1=CCC(C(C)(C)OC(=O)C(C)C)CC1
InChIInChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
InChIKeySMQUXKIIXFOJKI-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate (PubChem CID 522673) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
PubChem CID522673
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
SMILESCC1=CCC(C(C)(C)OC(=O)C(C)C)CC1
InChIInChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
InChIKeySMQUXKIIXFOJKI-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate (CID 522673) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate is CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate?
The InChIKey is SMQUXKIIXFOJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 522673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).