benzyl cyclohexa-1,3-diene-1-carboxylate

C14H14O2 — CID 53440373

IUPACbenzyl cyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1=CC=CCC1
InChIInChI=1S/C14H14O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-5,7-9H,6,10-11H2
InChIKeyXGGYVOIRSVVRJC-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.01
Rot. Bonds3

About benzyl cyclohexa-1,3-diene-1-carboxylate

benzyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 53440373) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is benzyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namebenzyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID53440373
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Namebenzyl cyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1=CC=CCC1
InChIInChI=1S/C14H14O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-5,7-9H,6,10-11H2
InChIKeyXGGYVOIRSVVRJC-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

amino cyclohexa-1,3-diene-1-carboxylate
CID 163575650
benzyl benzoate
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benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate
CID 132543741
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
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CID 174906307
CID 174906307
2H-pyran-6-yl 2-(phenylmethoxycarbonylamino)acetate
CID 91218425
benzyl 2-amino-2-hydroxyacetate
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benzyl 1,4-dihydroquinoline-3-carboxylate
CID 143406965
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356

Frequently Asked Questions

What is the IUPAC name of benzyl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of benzyl cyclohexa-1,3-diene-1-carboxylate (CID 53440373) is benzyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for benzyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for benzyl cyclohexa-1,3-diene-1-carboxylate is O=C(OCc1ccccc1)C1=CC=CCC1.
What is the InChIKey of benzyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XGGYVOIRSVVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-5,7-9H,6,10-11H2.
What are the key properties of benzyl cyclohexa-1,3-diene-1-carboxylate?
benzyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 53440373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).