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

C14H24O2 — CID 578423

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChIKeyLWKWNIYBQLKBMQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds4

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

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate (PubChem CID 578423) 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 butanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
PubChem CID578423
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChIKeyLWKWNIYBQLKBMQ-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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 butanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate (CID 578423) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate is CCCC(=O)OC(C)(C)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate?
The InChIKey is LWKWNIYBQLKBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate has a molecular weight of 224.34 g/mol, XLogP of 3.85, 4 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 butanoate is sourced from PubChem (CID 578423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).