(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate

C14H22O3 — CID 155474130

IUPAC(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
SMILESCCCCC(=O)OC1(C(C)=O)CC=C(C)CC1
InChIInChI=1S/C14H22O3/c1-4-5-6-13(16)17-14(12(3)15)9-7-11(2)8-10-14/h7H,4-6,8-10H2,1-3H3
InChIKeyCFYOBFOVLSYTBF-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.18
Rot. Bonds5

About (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate

(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate (PubChem CID 155474130) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate.

Molecular Properties

Compound Name(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
PubChem CID155474130
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
SMILESCCCCC(=O)OC1(C(C)=O)CC=C(C)CC1
InChIInChI=1S/C14H22O3/c1-4-5-6-13(16)17-14(12(3)15)9-7-11(2)8-10-14/h7H,4-6,8-10H2,1-3H3
InChIKeyCFYOBFOVLSYTBF-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.18
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 (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate?
The IUPAC name of (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate (CID 155474130) is (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate.
What is the SMILES notation for (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate?
The canonical SMILES for (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate is CCCCC(=O)OC1(C(C)=O)CC=C(C)CC1.
What is the InChIKey of (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate?
The InChIKey is CFYOBFOVLSYTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-13(16)17-14(12(3)15)9-7-11(2)8-10-14/h7H,4-6,8-10H2,1-3H3.
What are the key properties of (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate?
(1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate has a molecular weight of 238.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-methylcyclohex-3-en-1-yl) pentanoate is sourced from PubChem (CID 155474130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).