ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate

C10H14O2 — CID 11788493

IUPACethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CCC=CC1
InChIInChI=1S/C10H14O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m1/s1
InChIKeyPTSLEZWYLKCORO-SECBINFHSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds2

About ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate

ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate (PubChem CID 11788493) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
PubChem CID11788493
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CCC=CC1
InChIInChI=1S/C10H14O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m1/s1
InChIKeyPTSLEZWYLKCORO-SECBINFHSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
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

ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
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CID 11097129
ethyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
CID 45090189
ethyl 2,3-dihydrothiophene-3-carboxylate
CID 13430681
ethyl (1S)-cyclopenta-2,3-diene-1-carboxylate
CID 176689759
ethyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 23508762
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
CID 172730173
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate?
The IUPAC name of ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate (CID 11788493) is ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate is CCOC(=O)[C@H]1C=CCC=CC1.
What is the InChIKey of ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate?
The InChIKey is PTSLEZWYLKCORO-SECBINFHSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3,5-6,8-9H,2,4,7H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate?
ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate is sourced from PubChem (CID 11788493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).