1-(1-benzoylcyclohexyl)butyl hydrogen carbonate

C18H24O4 — CID 175202222

IUPAC1-(1-benzoylcyclohexyl)butyl hydrogen carbonate
SMILESCCCC(OC(=O)O)C1(C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C18H24O4/c1-2-9-15(22-17(20)21)18(12-7-4-8-13-18)16(19)14-10-5-3-6-11-14/h3,5-6,10-11,15H,2,4,7-9,12-13H2,1H3,(H,20,21)
InChIKeyZSQJKIMOUMWMDF-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.68
Rot. Bonds6

About 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate

1-(1-benzoylcyclohexyl)butyl hydrogen carbonate (PubChem CID 175202222) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate.

Molecular Properties

Compound Name1-(1-benzoylcyclohexyl)butyl hydrogen carbonate
PubChem CID175202222
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-(1-benzoylcyclohexyl)butyl hydrogen carbonate
SMILESCCCC(OC(=O)O)C1(C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C18H24O4/c1-2-9-15(22-17(20)21)18(12-7-4-8-13-18)16(19)14-10-5-3-6-11-14/h3,5-6,10-11,15H,2,4,7-9,12-13H2,1H3,(H,20,21)
InChIKeyZSQJKIMOUMWMDF-UHFFFAOYSA-N
XLogP4.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate
CID 101214571
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
1-(1-phenylcyclohexyl)pentan-1-ol
CID 55187170
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
CID 175329205
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420
2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 23579806
1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione
CID 67318198

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate?
The IUPAC name of 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate (CID 175202222) is 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate.
What is the SMILES notation for 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate?
The canonical SMILES for 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate is CCCC(OC(=O)O)C1(C(=O)c2ccccc2)CCCCC1.
What is the InChIKey of 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate?
The InChIKey is ZSQJKIMOUMWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-9-15(22-17(20)21)18(12-7-4-8-13-18)16(19)14-10-5-3-6-11-14/h3,5-6,10-11,15H,2,4,7-9,12-13H2,1H3,(H,20,21).
What are the key properties of 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate?
1-(1-benzoylcyclohexyl)butyl hydrogen carbonate has a molecular weight of 304.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylcyclohexyl)butyl hydrogen carbonate is sourced from PubChem (CID 175202222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).