(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate

C11H12O2 — CID 89208640

IUPAC(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC#CC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h5-7,11H,8H2,1-2H3
InChIKeyGDZCXCNZFLCHTI-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.83
Rot. Bonds1

About (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate

(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 89208640) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID89208640
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
SMILESCC#CC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h5-7,11H,8H2,1-2H3
InChIKeyGDZCXCNZFLCHTI-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate (CID 89208640) is (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate is CC#CC1=CCC(OC(C)=O)C=C1.
What is the InChIKey of (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is GDZCXCNZFLCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h5-7,11H,8H2,1-2H3.
What are the key properties of (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate?
(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 176.21 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 89208640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).