1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one

C13H24O5 — CID 59078256

IUPAC1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one
SMILESCCC(=O)C1CC(C(O)C(C)O)CC1C(O)CO
InChIInChI=1S/C13H24O5/c1-3-11(16)9-4-8(13(18)7(2)15)5-10(9)12(17)6-14/h7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyCAEHNDQSROQXFU-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.30
Rot. Bonds6

About 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one

1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one (PubChem CID 59078256) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one
PubChem CID59078256
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one
SMILESCCC(=O)C1CC(C(O)C(C)O)CC1C(O)CO
InChIInChI=1S/C13H24O5/c1-3-11(16)9-4-8(13(18)7(2)15)5-10(9)12(17)6-14/h7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyCAEHNDQSROQXFU-UHFFFAOYSA-N
XLogP-0.30
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2s,4s,5r)-4,5-Dihydroxy-2-isopropyl-7-methyloctanoic acid
CID 56606541
(2s,4r,5s)-4,5-Dihydroxy-2-isopropyl-7-methyloctanoic acid
CID 56615192
3-(2,3-Dihydroxypropyl)nonane-2,5-dione
CID 90945185
(3S,3aR,5R,8S,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11021962
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11129379
3-Hydroxy-2-(3-hydroxyoctyl)bicyclo[3.2.0]heptan-6-one
CID 20259428
3-Hydroxy-2-(3-hydroxyheptyl)bicyclo[3.2.0]heptan-6-one
CID 20259573
3-Hydroxy-2-(3-hydroxyhexyl)bicyclo[3.2.0]heptan-6-one
CID 20259630
3-Hydroxy-2-(3-hydroxypentyl)bicyclo[3.2.0]heptan-6-one
CID 20259709
3-Hydroxy-2-(3-hydroxybutyl)bicyclo[3.2.0]heptan-6-one
CID 20259759
3-(1-Hydroxyethyl)-2-pentylcyclopentan-1-one
CID 21511370
1-[3-(Hydroxymethyl)-4-(oxiran-2-yl)cyclopentyl]ethanone
CID 23384657

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one?
The IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one (CID 59078256) is 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one.
What is the SMILES notation for 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one?
The canonical SMILES for 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one is CCC(=O)C1CC(C(O)C(C)O)CC1C(O)CO.
What is the InChIKey of 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one?
The InChIKey is CAEHNDQSROQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-3-11(16)9-4-8(13(18)7(2)15)5-10(9)12(17)6-14/h7-10,12-15,17-18H,3-6H2,1-2H3.
What are the key properties of 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one?
1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one has a molecular weight of 260.33 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one is sourced from PubChem (CID 59078256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).