1,2-dihydroxy-3-pentoxypentadecan-4-one

C20H40O4 — CID 174734107

IUPAC1,2-dihydroxy-3-pentoxypentadecan-4-one
SMILESCCCCCCCCCCCC(=O)C(OCCCCC)C(O)CO
InChIInChI=1S/C20H40O4/c1-3-5-7-8-9-10-11-12-13-15-18(22)20(19(23)17-21)24-16-14-6-4-2/h19-21,23H,3-17H2,1-2H3
InChIKeyORXLWDGUXVMCBY-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.41
Rot. Bonds18

About 1,2-dihydroxy-3-pentoxypentadecan-4-one

1,2-dihydroxy-3-pentoxypentadecan-4-one (PubChem CID 174734107) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1,2-dihydroxy-3-pentoxypentadecan-4-one.

Molecular Properties

Compound Name1,2-dihydroxy-3-pentoxypentadecan-4-one
PubChem CID174734107
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name1,2-dihydroxy-3-pentoxypentadecan-4-one
SMILESCCCCCCCCCCCC(=O)C(OCCCCC)C(O)CO
InChIInChI=1S/C20H40O4/c1-3-5-7-8-9-10-11-12-13-15-18(22)20(19(23)17-21)24-16-14-6-4-2/h19-21,23H,3-17H2,1-2H3
InChIKeyORXLWDGUXVMCBY-UHFFFAOYSA-N
XLogP4.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.41
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

3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
1-hexadecoxypropane-1,2,3-triol
CID 22599446
[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 139972377
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-pentoxypentadecan-4-one?
The IUPAC name of 1,2-dihydroxy-3-pentoxypentadecan-4-one (CID 174734107) is 1,2-dihydroxy-3-pentoxypentadecan-4-one.
What is the SMILES notation for 1,2-dihydroxy-3-pentoxypentadecan-4-one?
The canonical SMILES for 1,2-dihydroxy-3-pentoxypentadecan-4-one is CCCCCCCCCCCC(=O)C(OCCCCC)C(O)CO.
What is the InChIKey of 1,2-dihydroxy-3-pentoxypentadecan-4-one?
The InChIKey is ORXLWDGUXVMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-3-5-7-8-9-10-11-12-13-15-18(22)20(19(23)17-21)24-16-14-6-4-2/h19-21,23H,3-17H2,1-2H3.
What are the key properties of 1,2-dihydroxy-3-pentoxypentadecan-4-one?
1,2-dihydroxy-3-pentoxypentadecan-4-one has a molecular weight of 344.54 g/mol, XLogP of 4.41, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-pentoxypentadecan-4-one is sourced from PubChem (CID 174734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).