7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate

C9H10O3 — CID 163516342

IUPAC7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate
SMILESC=CC(=O)OC1C=C2OC2CC1
InChIInChI=1S/C9H10O3/c1-2-9(10)11-6-3-4-7-8(5-6)12-7/h2,5-7H,1,3-4H2
InChIKeyDHCBBUDRJAXCPR-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.16
Rot. Bonds2

About 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate

7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate (PubChem CID 163516342) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate
PubChem CID163516342
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate
SMILESC=CC(=O)OC1C=C2OC2CC1
InChIInChI=1S/C9H10O3/c1-2-9(10)11-6-3-4-7-8(5-6)12-7/h2,5-7H,1,3-4H2
InChIKeyDHCBBUDRJAXCPR-UHFFFAOYSA-N
XLogP1.16
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 159294157
CID 159294157
11-tricyclo[6.2.1.02,7]undecanyl prop-2-enoate
CID 89290617
(6-oxooxan-2-yl) prop-2-enoate
CID 67204371
(6-oxooxan-3-yl) prop-2-enoate
CID 67203848
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
1,3-dioxol-2-yl prop-2-enoate
CID 140978089
(5-oxo-2H-1,3-oxazol-2-yl) prop-2-enoate
CID 69346951
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
cyclohexyl 5-oxo-4-prop-2-enoyloxyoxolane-3-carboxylate
CID 150653139
[(4Z,8Z)-12-methoxycyclododeca-4,8-dien-1-yl] prop-2-enoate
CID 70451951
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721
2,3,3a,4-tetrahydro-1H-inden-1-yl prop-2-enoate
CID 150816342

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate?
The IUPAC name of 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate (CID 163516342) is 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate is C=CC(=O)OC1C=C2OC2CC1.
What is the InChIKey of 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate?
The InChIKey is DHCBBUDRJAXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-9(10)11-6-3-4-7-8(5-6)12-7/h2,5-7H,1,3-4H2.
What are the key properties of 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate?
7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate has a molecular weight of 166.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hept-1-en-3-yl prop-2-enoate is sourced from PubChem (CID 163516342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).