4-hexyl-1-hydroxy-4-methyldecan-3-one

C17H34O2 — CID 130315803

IUPAC4-hexyl-1-hydroxy-4-methyldecan-3-one
SMILESCCCCCCC(C)(CCCCCC)C(=O)CCO
InChIInChI=1S/C17H34O2/c1-4-6-8-10-13-17(3,16(19)12-15-18)14-11-9-7-5-2/h18H,4-15H2,1-3H3
InChIKeyUNCCXVLRBSLFFJ-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.89
Rot. Bonds13

About 4-hexyl-1-hydroxy-4-methyldecan-3-one

4-hexyl-1-hydroxy-4-methyldecan-3-one (PubChem CID 130315803) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 4-hexyl-1-hydroxy-4-methyldecan-3-one.

Molecular Properties

Compound Name4-hexyl-1-hydroxy-4-methyldecan-3-one
PubChem CID130315803
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name4-hexyl-1-hydroxy-4-methyldecan-3-one
SMILESCCCCCCC(C)(CCCCCC)C(=O)CCO
InChIInChI=1S/C17H34O2/c1-4-6-8-10-13-17(3,16(19)12-15-18)14-11-9-7-5-2/h18H,4-15H2,1-3H3
InChIKeyUNCCXVLRBSLFFJ-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
3-butyl-1-methoxy-3-methyldecan-2-one
CID 170249866
7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
CID 139454044
2-hexyl-2-methylpentadecanoate
CID 57350898
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-hexyl-2-methyldodecanedioic acid
CID 90370691

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-hydroxy-4-methyldecan-3-one?
The IUPAC name of 4-hexyl-1-hydroxy-4-methyldecan-3-one (CID 130315803) is 4-hexyl-1-hydroxy-4-methyldecan-3-one.
What is the SMILES notation for 4-hexyl-1-hydroxy-4-methyldecan-3-one?
The canonical SMILES for 4-hexyl-1-hydroxy-4-methyldecan-3-one is CCCCCCC(C)(CCCCCC)C(=O)CCO.
What is the InChIKey of 4-hexyl-1-hydroxy-4-methyldecan-3-one?
The InChIKey is UNCCXVLRBSLFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-6-8-10-13-17(3,16(19)12-15-18)14-11-9-7-5-2/h18H,4-15H2,1-3H3.
What are the key properties of 4-hexyl-1-hydroxy-4-methyldecan-3-one?
4-hexyl-1-hydroxy-4-methyldecan-3-one has a molecular weight of 270.46 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-hydroxy-4-methyldecan-3-one is sourced from PubChem (CID 130315803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).