4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione

C14H26O4 — CID 174547782

IUPAC4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione
SMILESCCCCCCC(C(C)=O)C(CO)(CO)C(C)=O
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-13(11(2)17)14(9-15,10-16)12(3)18/h13,15-16H,4-10H2,1-3H3
InChIKeyVZZYDVTXAQLLNR-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.72
Rot. Bonds10

About 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione

4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione (PubChem CID 174547782) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione.

Molecular Properties

Compound Name4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione
PubChem CID174547782
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione
SMILESCCCCCCC(C(C)=O)C(CO)(CO)C(C)=O
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-13(11(2)17)14(9-15,10-16)12(3)18/h13,15-16H,4-10H2,1-3H3
InChIKeyVZZYDVTXAQLLNR-UHFFFAOYSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
3-pentylnonan-2-one
CID 21290467
6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
CID 155215612
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-butylundecan-2-one
CID 10922232
3-methyltridecan-2-one
CID 58341645
3-hydroxydecan-2-one
CID 12524096
3-aminooctan-2-one;hydrochloride
CID 13478908
aluminum tris(2-acetylhexadecanoate)
CID 22342207
aluminum tris(2-acetyltetradecanoate)
CID 22342279

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione?
The IUPAC name of 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione (CID 174547782) is 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione.
What is the SMILES notation for 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione?
The canonical SMILES for 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione is CCCCCCC(C(C)=O)C(CO)(CO)C(C)=O.
What is the InChIKey of 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione?
The InChIKey is VZZYDVTXAQLLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-8-13(11(2)17)14(9-15,10-16)12(3)18/h13,15-16H,4-10H2,1-3H3.
What are the key properties of 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione?
4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione has a molecular weight of 258.36 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione is sourced from PubChem (CID 174547782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).