4-hydroxy-4-propylheptan-3-one

C10H20O2 — CID 4046813

IUPAC4-hydroxy-4-propylheptan-3-one
SMILESCCCC(O)(CCC)C(=O)CC
InChIInChI=1S/C10H20O2/c1-4-7-10(12,8-5-2)9(11)6-3/h12H,4-8H2,1-3H3
InChIKeyIUCTXTBKPSTCHD-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.30
Rot. Bonds6

About 4-hydroxy-4-propylheptan-3-one

4-hydroxy-4-propylheptan-3-one (PubChem CID 4046813) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-hydroxy-4-propylheptan-3-one.

Molecular Properties

Compound Name4-hydroxy-4-propylheptan-3-one
PubChem CID4046813
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-hydroxy-4-propylheptan-3-one
SMILESCCCC(O)(CCC)C(=O)CC
InChIInChI=1S/C10H20O2/c1-4-7-10(12,8-5-2)9(11)6-3/h12H,4-8H2,1-3H3
InChIKeyIUCTXTBKPSTCHD-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
2-ethyl-2-hydroxypentanoate
CID 18183072
CID 89270907
CID 89270907
3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533
methyl 3-hydroxy-2-methylidene-3-propylhexanoate
CID 14006518
5-hydroxy-5-methyloctan-3-one
CID 87431906
1,1,1-tribromobutan-2-one
CID 5323804
3-ethyl-3-hydroxydecan-4-one
CID 103446891

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-propylheptan-3-one?
The IUPAC name of 4-hydroxy-4-propylheptan-3-one (CID 4046813) is 4-hydroxy-4-propylheptan-3-one.
What is the SMILES notation for 4-hydroxy-4-propylheptan-3-one?
The canonical SMILES for 4-hydroxy-4-propylheptan-3-one is CCCC(O)(CCC)C(=O)CC.
What is the InChIKey of 4-hydroxy-4-propylheptan-3-one?
The InChIKey is IUCTXTBKPSTCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-7-10(12,8-5-2)9(11)6-3/h12H,4-8H2,1-3H3.
What are the key properties of 4-hydroxy-4-propylheptan-3-one?
4-hydroxy-4-propylheptan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-propylheptan-3-one is sourced from PubChem (CID 4046813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).