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

C14H24O2 — CID 174988671

IUPACpropan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
SMILESCCC(C(=O)OC(C)C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-5-13(14(15)16-10(2)3)12-8-6-11(4)7-9-12/h6,10,12-13H,5,7-9H2,1-4H3
InChIKeyPSXHGAPYQPSLBB-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

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

propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate (PubChem CID 174988671) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
PubChem CID174988671
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namepropan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
SMILESCCC(C(=O)OC(C)C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-5-13(14(15)16-10(2)3)12-8-6-11(4)7-9-12/h6,10,12-13H,5,7-9H2,1-4H3
InChIKeyPSXHGAPYQPSLBB-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate?
The IUPAC name of propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate (CID 174988671) is propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate.
What is the SMILES notation for propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate?
The canonical SMILES for propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate is CCC(C(=O)OC(C)C)C1CC=C(C)CC1.
What is the InChIKey of propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate?
The InChIKey is PSXHGAPYQPSLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-13(14(15)16-10(2)3)12-8-6-11(4)7-9-12/h6,10,12-13H,5,7-9H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate?
propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate is sourced from PubChem (CID 174988671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).