(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane

C21H22O4 — CID 161382520

IUPAC(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
SMILESC.O=C(OC1C=CC(OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H18O4.CH4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16;/h1-11,13,17-18H,12,14H2;1H4
InChIKeyVRXDNUACKPCTBB-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.42
Rot. Bonds4

About (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane

(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane (PubChem CID 161382520) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane.

Molecular Properties

Compound Name(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
PubChem CID161382520
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
SMILESC.O=C(OC1C=CC(OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H18O4.CH4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16;/h1-11,13,17-18H,12,14H2;1H4
InChIKeyVRXDNUACKPCTBB-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
CID 101214197
[(1R,4R)-4-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]cyclohex-2-en-1-yl] benzoate
CID 101214199
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4-methoxycyclohexyl) benzoate
CID 101493670
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane?
The IUPAC name of (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane (CID 161382520) is (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane.
What is the SMILES notation for (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane?
The canonical SMILES for (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane is C.O=C(OC1C=CC(OC(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane?
The InChIKey is VRXDNUACKPCTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4.CH4/c21-19(15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(22)16-9-5-2-6-10-16;/h1-11,13,17-18H,12,14H2;1H4.
What are the key properties of (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane?
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane has a molecular weight of 338.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane is sourced from PubChem (CID 161382520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).