2-(cyclohexene-1-carbonyloxy)ethyl benzoate

C16H18O4 — CID 90721732

IUPAC2-(cyclohexene-1-carbonyloxy)ethyl benzoate
SMILESO=C(OCCOC(=O)c1ccccc1)C1=CCCCC1
InChIInChI=1S/C16H18O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2
InChIKeyXLSRSVOVNIDSTD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.89
Rot. Bonds5

About 2-(cyclohexene-1-carbonyloxy)ethyl benzoate

2-(cyclohexene-1-carbonyloxy)ethyl benzoate (PubChem CID 90721732) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(cyclohexene-1-carbonyloxy)ethyl benzoate.

Molecular Properties

Compound Name2-(cyclohexene-1-carbonyloxy)ethyl benzoate
PubChem CID90721732
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-(cyclohexene-1-carbonyloxy)ethyl benzoate
SMILESO=C(OCCOC(=O)c1ccccc1)C1=CCCCC1
InChIInChI=1S/C16H18O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2
InChIKeyXLSRSVOVNIDSTD-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-azidoethyl cyclohexene-1-carboxylate
CID 90220717
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
cycloocten-1-yl benzoate
CID 85420159
azane;2-methoxyethyl benzoate
CID 174560204
pentyl cyclopentene-1-carboxylate
CID 86197593
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2,3-dihydroxypropyl cyclodecene-1-carboxylate
CID 175925690
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexene-1-carbonyloxy)ethyl benzoate?
The IUPAC name of 2-(cyclohexene-1-carbonyloxy)ethyl benzoate (CID 90721732) is 2-(cyclohexene-1-carbonyloxy)ethyl benzoate.
What is the SMILES notation for 2-(cyclohexene-1-carbonyloxy)ethyl benzoate?
The canonical SMILES for 2-(cyclohexene-1-carbonyloxy)ethyl benzoate is O=C(OCCOC(=O)c1ccccc1)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexene-1-carbonyloxy)ethyl benzoate?
The InChIKey is XLSRSVOVNIDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-15(13-7-3-1-4-8-13)19-11-12-20-16(18)14-9-5-2-6-10-14/h1,3-4,7-9H,2,5-6,10-12H2.
What are the key properties of 2-(cyclohexene-1-carbonyloxy)ethyl benzoate?
2-(cyclohexene-1-carbonyloxy)ethyl benzoate has a molecular weight of 274.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexene-1-carbonyloxy)ethyl benzoate is sourced from PubChem (CID 90721732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).