[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate

C24H34O4 — CID 89386711

IUPAC[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1CCC(C(C)(C)C2CCC(OC=O)CC2)CC1
InChIInChI=1S/C24H34O4/c1-17-6-4-5-7-22(17)23(26)28-21-14-10-19(11-15-21)24(2,3)18-8-12-20(13-9-18)27-16-25/h4-7,16,18-21H,8-15H2,1-3H3
InChIKeyXVQMOHPPLDKXGI-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.47
Rot. Bonds6

About [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate

[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate (PubChem CID 89386711) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate
PubChem CID89386711
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1CCC(C(C)(C)C2CCC(OC=O)CC2)CC1
InChIInChI=1S/C24H34O4/c1-17-6-4-5-7-22(17)23(26)28-21-14-10-19(11-15-21)24(2,3)18-8-12-20(13-9-18)27-16-25/h4-7,16,18-21H,8-15H2,1-3H3
InChIKeyXVQMOHPPLDKXGI-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
CID 21014789
cyclohexyl 2-formyloxybenzoate
CID 54103583
tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
CID 175474929
[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
CID 167691801
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate?
The IUPAC name of [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate (CID 89386711) is [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate.
What is the SMILES notation for [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate?
The canonical SMILES for [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate is Cc1ccccc1C(=O)OC1CCC(C(C)(C)C2CCC(OC=O)CC2)CC1.
What is the InChIKey of [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate?
The InChIKey is XVQMOHPPLDKXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-17-6-4-5-7-22(17)23(26)28-21-14-10-19(11-15-21)24(2,3)18-8-12-20(13-9-18)27-16-25/h4-7,16,18-21H,8-15H2,1-3H3.
What are the key properties of [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate?
[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate has a molecular weight of 386.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate is sourced from PubChem (CID 89386711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).