1-hydroxy-4-propylheptan-3-one

C20H40O4 — CID 159944389

IUPAC1-hydroxy-4-propylheptan-3-one
SMILESCCCC(CCC)C(=O)CCO.CCCC(CCC)C(=O)CCO
InChIInChI=1S/2C10H20O2/c2*1-3-5-9(6-4-2)10(12)7-8-11/h2*9,11H,3-8H2,1-2H3
InChIKeyOBHMHLCLBXQYGC-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.31
Rot. Bonds14

About 1-hydroxy-4-propylheptan-3-one

1-hydroxy-4-propylheptan-3-one (PubChem CID 159944389) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-hydroxy-4-propylheptan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-propylheptan-3-one
PubChem CID159944389
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name1-hydroxy-4-propylheptan-3-one
SMILESCCCC(CCC)C(=O)CCO.CCCC(CCC)C(=O)CCO
InChIInChI=1S/2C10H20O2/c2*1-3-5-9(6-4-2)10(12)7-8-11/h2*9,11H,3-8H2,1-2H3
InChIKeyOBHMHLCLBXQYGC-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-propylnonan-5-one
CID 19931333
1-hydroxy-4-methylheptan-3-one
CID 87401678
4,10-dipropyltridecan-5-one
CID 134266394
1-cyclopropyl-4-propylheptan-3-one
CID 114978233
5-hydroxy-2-propylpentanamide
CID 21402979
3-oxo-4-propylheptanenitrile
CID 82984495
2-hydroxyethyl 2-propylhexanoate
CID 58491956
5-ethylpentadecan-6-one
CID 114966402
4-chloro-1-hydroxyhexan-3-one
CID 45119147
4-propylnon-1-en-5-one
CID 11105997
λ2-stannane;2-propylhexanoic acid
CID 174232814
2-propylhexanamide
CID 19818979

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-propylheptan-3-one?
The IUPAC name of 1-hydroxy-4-propylheptan-3-one (CID 159944389) is 1-hydroxy-4-propylheptan-3-one.
What is the SMILES notation for 1-hydroxy-4-propylheptan-3-one?
The canonical SMILES for 1-hydroxy-4-propylheptan-3-one is CCCC(CCC)C(=O)CCO.CCCC(CCC)C(=O)CCO.
What is the InChIKey of 1-hydroxy-4-propylheptan-3-one?
The InChIKey is OBHMHLCLBXQYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2/c2*1-3-5-9(6-4-2)10(12)7-8-11/h2*9,11H,3-8H2,1-2H3.
What are the key properties of 1-hydroxy-4-propylheptan-3-one?
1-hydroxy-4-propylheptan-3-one has a molecular weight of 344.54 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-propylheptan-3-one is sourced from PubChem (CID 159944389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).