(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate

C14H20O4 — CID 144995653

IUPAC(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
SMILESC=C(C)C1CC=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O4/c1-8(2)12-7-6-9(3)13(17-10(4)15)14(12)18-11(5)16/h6,12-14H,1,7H2,2-5H3
InChIKeyNKVTZDKQMDJRFM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds3

About (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate

(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate (PubChem CID 144995653) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
PubChem CID144995653
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
SMILESC=C(C)C1CC=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O4/c1-8(2)12-7-6-9(3)13(17-10(4)15)14(12)18-11(5)16/h6,12-14H,1,7H2,2-5H3
InChIKeyNKVTZDKQMDJRFM-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate (CID 144995653) is (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate is C=C(C)C1CC=C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The InChIKey is NKVTZDKQMDJRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)12-7-6-9(3)13(17-10(4)15)14(12)18-11(5)16/h6,12-14H,1,7H2,2-5H3.
What are the key properties of (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
(2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate has a molecular weight of 252.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 144995653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).