(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

C14H18O4 — CID 14701400

IUPAC(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1C(=C)C(OC(C)=O)C=CC1OC(C)=O
InChIInChI=1S/C14H18O4/c1-8(2)14-9(3)12(17-10(4)15)6-7-13(14)18-11(5)16/h6-7,12-14H,1,3H2,2,4-5H3
InChIKeyYPGJLGWKQUGELX-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.17
Rot. Bonds3

About (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (PubChem CID 14701400) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
PubChem CID14701400
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate
SMILESC=C(C)C1C(=C)C(OC(C)=O)C=CC1OC(C)=O
InChIInChI=1S/C14H18O4/c1-8(2)14-9(3)12(17-10(4)15)6-7-13(14)18-11(5)16/h6-7,12-14H,1,3H2,2,4-5H3
InChIKeyYPGJLGWKQUGELX-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-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 (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate (CID 14701400) is (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is C=C(C)C1C(=C)C(OC(C)=O)C=CC1OC(C)=O.
What is the InChIKey of (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
The InChIKey is YPGJLGWKQUGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)14-9(3)12(17-10(4)15)6-7-13(14)18-11(5)16/h6-7,12-14H,1,3H2,2,4-5H3.
What are the key properties of (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate?
(4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate has a molecular weight of 250.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 14701400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).