ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate

C14H20O2 — CID 15880927

IUPACethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate
SMILESCCOC(=O)C1CC=CCC2=C1CCCC2
InChIInChI=1S/C14H20O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h4,6,13H,2-3,5,7-10H2,1H3
InChIKeyNKRFQEFUTXSYFI-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.39
Rot. Bonds2

About ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate

ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate (PubChem CID 15880927) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate
PubChem CID15880927
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate
SMILESCCOC(=O)C1CC=CCC2=C1CCCC2
InChIInChI=1S/C14H20O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h4,6,13H,2-3,5,7-10H2,1H3
InChIKeyNKRFQEFUTXSYFI-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
ethyl 2-iminocyclohexane-1-carboxylate
CID 57207114
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ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
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CID 11097129
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CID 142951121

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate?
The IUPAC name of ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate (CID 15880927) is ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate.
What is the SMILES notation for ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate?
The canonical SMILES for ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate is CCOC(=O)C1CC=CCC2=C1CCCC2.
What is the InChIKey of ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate?
The InChIKey is NKRFQEFUTXSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h4,6,13H,2-3,5,7-10H2,1H3.
What are the key properties of ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate?
ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5,8,9-hexahydro-1H-benzo[7]annulene-9-carboxylate is sourced from PubChem (CID 15880927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).