(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate

C23H46O4 — CID 164503226

IUPAC(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
SMILESCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CC
InChIInChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(20-24)27-23(25)4-2/h22,24H,3-21H2,1-2H3
InChIKeyZLQSGZQEFPYMMJ-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.19
Rot. Bonds21

About (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate

(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate (PubChem CID 164503226) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate.

Molecular Properties

Compound Name(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
PubChem CID164503226
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
SMILESCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CC
InChIInChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(20-24)27-23(25)4-2/h22,24H,3-21H2,1-2H3
InChIKeyZLQSGZQEFPYMMJ-UHFFFAOYSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-hydroxy-3-tetradecoxypropan-2-yl) methyl carbonate
CID 54143441
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711

Frequently Asked Questions

What is the IUPAC name of (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate?
The IUPAC name of (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate (CID 164503226) is (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate.
What is the SMILES notation for (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate?
The canonical SMILES for (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate is CCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CC.
What is the InChIKey of (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate?
The InChIKey is ZLQSGZQEFPYMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(20-24)27-23(25)4-2/h22,24H,3-21H2,1-2H3.
What are the key properties of (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate?
(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate has a molecular weight of 386.62 g/mol, XLogP of 6.19, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptadecoxy-3-hydroxypropan-2-yl) propanoate is sourced from PubChem (CID 164503226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).