1,3-dihydroxybutan-2-yl 12-oxotridecanoate

C17H32O5 — CID 164800880

IUPAC1,3-dihydroxybutan-2-yl 12-oxotridecanoate
SMILESCC(=O)CCCCCCCCCCC(=O)OC(CO)C(C)O
InChIInChI=1S/C17H32O5/c1-14(19)11-9-7-5-3-4-6-8-10-12-17(21)22-16(13-18)15(2)20/h15-16,18,20H,3-13H2,1-2H3
InChIKeyGBFHMRAHDJJBLR-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.76
Rot. Bonds14

About 1,3-dihydroxybutan-2-yl 12-oxotridecanoate

1,3-dihydroxybutan-2-yl 12-oxotridecanoate (PubChem CID 164800880) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1,3-dihydroxybutan-2-yl 12-oxotridecanoate.

Molecular Properties

Compound Name1,3-dihydroxybutan-2-yl 12-oxotridecanoate
PubChem CID164800880
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1,3-dihydroxybutan-2-yl 12-oxotridecanoate
SMILESCC(=O)CCCCCCCCCCC(=O)OC(CO)C(C)O
InChIInChI=1S/C17H32O5/c1-14(19)11-9-7-5-3-4-6-8-10-12-17(21)22-16(13-18)15(2)20/h15-16,18,20H,3-13H2,1-2H3
InChIKeyGBFHMRAHDJJBLR-UHFFFAOYSA-N
XLogP2.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
(8-methyl-17-oxooctadecan-7-yl) octadecanoate
CID 166958874
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
methyl 7-oxooctanoate
CID 539108

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxybutan-2-yl 12-oxotridecanoate?
The IUPAC name of 1,3-dihydroxybutan-2-yl 12-oxotridecanoate (CID 164800880) is 1,3-dihydroxybutan-2-yl 12-oxotridecanoate.
What is the SMILES notation for 1,3-dihydroxybutan-2-yl 12-oxotridecanoate?
The canonical SMILES for 1,3-dihydroxybutan-2-yl 12-oxotridecanoate is CC(=O)CCCCCCCCCCC(=O)OC(CO)C(C)O.
What is the InChIKey of 1,3-dihydroxybutan-2-yl 12-oxotridecanoate?
The InChIKey is GBFHMRAHDJJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-14(19)11-9-7-5-3-4-6-8-10-12-17(21)22-16(13-18)15(2)20/h15-16,18,20H,3-13H2,1-2H3.
What are the key properties of 1,3-dihydroxybutan-2-yl 12-oxotridecanoate?
1,3-dihydroxybutan-2-yl 12-oxotridecanoate has a molecular weight of 316.44 g/mol, XLogP of 2.76, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxybutan-2-yl 12-oxotridecanoate is sourced from PubChem (CID 164800880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).