(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate

C12H16O2 — CID 539168

IUPAC(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
SMILESC=C(C)C1C(=C)C=CCC1OC(C)=O
InChIInChI=1S/C12H16O2/c1-8(2)12-9(3)6-5-7-11(12)14-10(4)13/h5-6,11-12H,1,3,7H2,2,4H3
InChIKeyYJIDJJQLHFCUCZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.63
Rot. Bonds2

About (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate

(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate (PubChem CID 539168) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
PubChem CID539168
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate
SMILESC=C(C)C1C(=C)C=CCC1OC(C)=O
InChIInChI=1S/C12H16O2/c1-8(2)12-9(3)6-5-7-11(12)14-10(4)13/h5-6,11-12H,1,3,7H2,2,4H3
InChIKeyYJIDJJQLHFCUCZ-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.63
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 (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate (CID 539168) is (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate is C=C(C)C1C(=C)C=CCC1OC(C)=O.
What is the InChIKey of (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
The InChIKey is YJIDJJQLHFCUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)12-9(3)6-5-7-11(12)14-10(4)13/h5-6,11-12H,1,3,7H2,2,4H3.
What are the key properties of (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate?
(5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate has a molecular weight of 192.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylidene-6-prop-1-en-2-ylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 539168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).