ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate

C13H14O3 — CID 101031275

IUPACethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC2C=CC=CC=C2O1
InChIInChI=1S/C13H14O3/c1-2-15-13(14)9-11-8-10-6-4-3-5-7-12(10)16-11/h3-7,9-10H,2,8H2,1H3/b11-9-
InChIKeyKHZMVIBKGHPCOX-LUAWRHEFSA-N
MW218.25 g/mol
LogP2.48
Rot. Bonds2

About ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate

ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate (PubChem CID 101031275) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate
PubChem CID101031275
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC2C=CC=CC=C2O1
InChIInChI=1S/C13H14O3/c1-2-15-13(14)9-11-8-10-6-4-3-5-7-12(10)16-11/h3-7,9-10H,2,8H2,1H3/b11-9-
InChIKeyKHZMVIBKGHPCOX-LUAWRHEFSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
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CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
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ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
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ethyl (E)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaenyl]prop-2-enoate
CID 101139515

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate (CID 101031275) is ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate is CCOC(=O)/C=C1/CC2C=CC=CC=C2O1.
What is the InChIKey of ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate?
The InChIKey is KHZMVIBKGHPCOX-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-15-13(14)9-11-8-10-6-4-3-5-7-12(10)16-11/h3-7,9-10H,2,8H2,1H3/b11-9-.
What are the key properties of ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate?
ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate has a molecular weight of 218.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3,3a-dihydrocyclohepta[b]furan-2-ylidene)acetate is sourced from PubChem (CID 101031275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).