1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one

C15H28O4 — CID 54230797

IUPAC1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one
SMILESCCCC(CCC)C(O)C(=O)CC1(O)C(O)C1(C)C
InChIInChI=1S/C15H28O4/c1-5-7-10(8-6-2)12(17)11(16)9-15(19)13(18)14(15,3)4/h10,12-13,17-19H,5-9H2,1-4H3
InChIKeyQJCQZXKFYWEIGW-UHFFFAOYSA-N
MW272.38 g/mol
LogP1.65
Rot. Bonds8

About 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one

1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one (PubChem CID 54230797) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one
PubChem CID54230797
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one
SMILESCCCC(CCC)C(O)C(=O)CC1(O)C(O)C1(C)C
InChIInChI=1S/C15H28O4/c1-5-7-10(8-6-2)12(17)11(16)9-15(19)13(18)14(15,3)4/h10,12-13,17-19H,5-9H2,1-4H3
InChIKeyQJCQZXKFYWEIGW-UHFFFAOYSA-N
XLogP1.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1S,2S)-2-[(1R)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-1,2-dihydroxyethyl]-2-hydroxy-3,3-dimethylcyclopropan-1-one
CID 53819973
1,3,4-Trimethylfructose
CID 53928900
(2S)-2,3-dihydroxy-1-[(1R,2R)-1,2,3-trihydroxy-4-methylcyclobutyl]propan-1-one
CID 54149144
(2R)-2-hydroxy-3,3-dimethyl-2-[(1S,2R)-1,2,3-trihydroxypropyl]cyclopropan-1-one
CID 54168044
(2S)-2-hydroxy-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 54395696
(2S)-2-hydroxy-3,3-dimethyl-2-[(2S,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 54395697
1,4,5-Triacetyl,2,3,6-trimethyl glucitol
CID 87420635
1,5-Diacetyl,2,3,4,6-tetramethyl glucitol
CID 87420656
Tetramethylglucose
CID 129628536
Trimethylglucose
CID 129628747
Pentamethylglucose
CID 129634104
Tetramethylfructose
CID 129635699

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one?
The IUPAC name of 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one (CID 54230797) is 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one.
What is the SMILES notation for 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one?
The canonical SMILES for 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one is CCCC(CCC)C(O)C(=O)CC1(O)C(O)C1(C)C.
What is the InChIKey of 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one?
The InChIKey is QJCQZXKFYWEIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-10(8-6-2)12(17)11(16)9-15(19)13(18)14(15,3)4/h10,12-13,17-19H,5-9H2,1-4H3.
What are the key properties of 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one?
1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one has a molecular weight of 272.38 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2,2-dimethylcyclopropyl)-3-hydroxy-4-propylheptan-2-one is sourced from PubChem (CID 54230797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).