(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate

C12H22O5 — CID 138258727

IUPAC(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C12H22O5/c1-3-5-7-12(15)17-10(8-13)9-16-11(14)6-4-2/h10,13H,3-9H2,1-2H3
InChIKeySBKBGMXNZUKGHC-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.42
Rot. Bonds9

About (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate

(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate (PubChem CID 138258727) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
PubChem CID138258727
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CO)COC(=O)CCC
InChIInChI=1S/C12H22O5/c1-3-5-7-12(15)17-10(8-13)9-16-11(14)6-4-2/h10,13H,3-9H2,1-2H3
InChIKeySBKBGMXNZUKGHC-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138303271
(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 138308541
(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate
CID 138162419
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
CID 172877884
[(2S)-3-hydroxy-2-octanoyloxypropyl] nonadecanoate
CID 131802584
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate?
The IUPAC name of (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate (CID 138258727) is (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate.
What is the SMILES notation for (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate?
The canonical SMILES for (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate is CCCCC(=O)OC(CO)COC(=O)CCC.
What is the InChIKey of (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate?
The InChIKey is SBKBGMXNZUKGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-7-12(15)17-10(8-13)9-16-11(14)6-4-2/h10,13H,3-9H2,1-2H3.
What are the key properties of (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate?
(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate has a molecular weight of 246.30 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate is sourced from PubChem (CID 138258727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).