(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate

C13H24O5 — CID 138240695

IUPAC(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
SMILESCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C13H24O5/c1-3-5-6-7-8-13(16)18-11(9-14)10-17-12(15)4-2/h11,14H,3-10H2,1-2H3
InChIKeyPXMQVQBTWRWEND-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.81
Rot. Bonds10

About (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate

(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate (PubChem CID 138240695) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate.

Molecular Properties

Compound Name(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
PubChem CID138240695
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate
SMILESCCCCCCC(=O)OC(CO)COC(=O)CC
InChIInChI=1S/C13H24O5/c1-3-5-6-7-8-13(16)18-11(9-14)10-17-12(15)4-2/h11,14H,3-10H2,1-2H3
InChIKeyPXMQVQBTWRWEND-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3-propanoyloxypropan-2-yl) tricosanoate
CID 138233265
[(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
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate?
The IUPAC name of (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate (CID 138240695) is (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate.
What is the SMILES notation for (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate?
The canonical SMILES for (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate is CCCCCCC(=O)OC(CO)COC(=O)CC.
What is the InChIKey of (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate?
The InChIKey is PXMQVQBTWRWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-3-5-6-7-8-13(16)18-11(9-14)10-17-12(15)4-2/h11,14H,3-10H2,1-2H3.
What are the key properties of (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate?
(1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate has a molecular weight of 260.33 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-propanoyloxypropan-2-yl) heptanoate is sourced from PubChem (CID 138240695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).