3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one

C14H28O2 — CID 166816234

IUPAC3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one
SMILESCCCCC(C)(CCC)C(CCO)C(C)=O
InChIInChI=1S/C14H28O2/c1-5-7-10-14(4,9-6-2)13(8-11-15)12(3)16/h13,15H,5-11H2,1-4H3
InChIKeyRLHSKNIKGCDXKS-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.57
Rot. Bonds9

About 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one

3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one (PubChem CID 166816234) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one
PubChem CID166816234
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one
SMILESCCCCC(C)(CCC)C(CCO)C(C)=O
InChIInChI=1S/C14H28O2/c1-5-7-10-14(4,9-6-2)13(8-11-15)12(3)16/h13,15H,5-11H2,1-4H3
InChIKeyRLHSKNIKGCDXKS-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dimethyl-5-propylnonane;ethane
CID 144518109
(5S)-5-methyl-5-propan-2-ylnonan-2-one
CID 157356592
3-methyl-3-propyloctan-2-ol
CID 20501793
4-ethyl-3,4-dimethylundecan-1-ol
CID 123259629
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione
CID 174547782
6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
CID 155215612
3-pentylnonan-2-one
CID 21290467
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
2-butyl-2-methylpentane-1,3-diol
CID 14742514
(3S,5R)-3-amino-5-(difluoromethyl)-5-methyloctan-2-one
CID 161024309
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one (CID 166816234) is 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one is CCCCC(C)(CCC)C(CCO)C(C)=O.
What is the InChIKey of 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one?
The InChIKey is RLHSKNIKGCDXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-7-10-14(4,9-6-2)13(8-11-15)12(3)16/h13,15H,5-11H2,1-4H3.
What are the key properties of 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one?
3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one has a molecular weight of 228.38 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4-methyl-4-propyloctan-2-one is sourced from PubChem (CID 166816234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).