2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one

C11H18O3 — CID 126975973

IUPAC2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1COCC1O
InChIInChI=1S/C11H18O3/c12-10-5-3-1-2-4-8(10)9-6-14-7-11(9)13/h8-9,11,13H,1-7H2
InChIKeyZKJRXVSZSAIVCO-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.14
Rot. Bonds1

About 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one

2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one (PubChem CID 126975973) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one
PubChem CID126975973
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1COCC1O
InChIInChI=1S/C11H18O3/c12-10-5-3-1-2-4-8(10)9-6-14-7-11(9)13/h8-9,11,13H,1-7H2
InChIKeyZKJRXVSZSAIVCO-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
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CID 102217241
(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
CID 130835373
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
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2-(5-methylmorpholin-3-yl)cycloheptan-1-one
CID 116685230
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
cis-(2R,3S)-2,3-dihydroxycyclooctan-1-one
CID 102073717
2-hydroxycycloundecan-1-one
CID 12608300
2-hydroxycyclotetracosan-1-one
CID 13429421
2-[1-(2-hydroxycycloheptyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79549641
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one?
The IUPAC name of 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one (CID 126975973) is 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one?
The canonical SMILES for 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one is O=C1CCCCCC1C1COCC1O.
What is the InChIKey of 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one?
The InChIKey is ZKJRXVSZSAIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-10-5-3-1-2-4-8(10)9-6-14-7-11(9)13/h8-9,11,13H,1-7H2.
What are the key properties of 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one?
2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxolan-3-yl)cycloheptan-1-one is sourced from PubChem (CID 126975973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).