15-hydroxyoctacosan-14-yl docosanoate

C50H100O3 — CID 150070052

IUPAC15-hydroxyoctacosan-14-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C50H100O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-50(52)53-49(46-43-40-37-34-31-21-18-15-12-9-6-3)48(51)45-42-39-36-33-30-20-17-14-11-8-5-2/h48-49,51H,4-47H2,1-3H3
InChIKeyDPBVCQFZSNLFCE-UHFFFAOYSA-N
MW749.35 g/mol
LogP17.48
Rot. Bonds46

About 15-hydroxyoctacosan-14-yl docosanoate

15-hydroxyoctacosan-14-yl docosanoate (PubChem CID 150070052) has the molecular formula C50H100O3 and a molecular weight of 749.35 g/mol. Its IUPAC name is 15-hydroxyoctacosan-14-yl docosanoate.

Molecular Properties

Compound Name15-hydroxyoctacosan-14-yl docosanoate
PubChem CID150070052
Molecular FormulaC50H100O3
Molecular Weight749.35 g/mol
Exact Mass748.77
IUPAC Name15-hydroxyoctacosan-14-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C50H100O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-50(52)53-49(46-43-40-37-34-31-21-18-15-12-9-6-3)48(51)45-42-39-36-33-30-20-17-14-11-8-5-2/h48-49,51H,4-47H2,1-3H3
InChIKeyDPBVCQFZSNLFCE-UHFFFAOYSA-N
XLogP17.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.35
LogP ≤ 517.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate
CID 118033570
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
CID 118013041
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of 15-hydroxyoctacosan-14-yl docosanoate?
The IUPAC name of 15-hydroxyoctacosan-14-yl docosanoate (CID 150070052) is 15-hydroxyoctacosan-14-yl docosanoate.
What is the SMILES notation for 15-hydroxyoctacosan-14-yl docosanoate?
The canonical SMILES for 15-hydroxyoctacosan-14-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC.
What is the InChIKey of 15-hydroxyoctacosan-14-yl docosanoate?
The InChIKey is DPBVCQFZSNLFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-50(52)53-49(46-43-40-37-34-31-21-18-15-12-9-6-3)48(51)45-42-39-36-33-30-20-17-14-11-8-5-2/h48-49,51H,4-47H2,1-3H3.
What are the key properties of 15-hydroxyoctacosan-14-yl docosanoate?
15-hydroxyoctacosan-14-yl docosanoate has a molecular weight of 749.35 g/mol, XLogP of 17.48, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxyoctacosan-14-yl docosanoate is sourced from PubChem (CID 150070052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).