benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate

C31H52O5 — CID 174402203

IUPACbenzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C31H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(33)30(34)28(23-20-25-32)31(35)36-26-27-21-17-16-18-22-27/h16-18,21-22,28,30,32,34H,2-15,19-20,23-26H2,1H3
InChIKeyDCIZEAXZTHPSOX-UHFFFAOYSA-N
MW504.75 g/mol
LogP7.31
Rot. Bonds24

About benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate

benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate (PubChem CID 174402203) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate
PubChem CID174402203
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Namebenzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C31H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(33)30(34)28(23-20-25-32)31(35)36-26-27-21-17-16-18-22-27/h16-18,21-22,28,30,32,34H,2-15,19-20,23-26H2,1H3
InChIKeyDCIZEAXZTHPSOX-UHFFFAOYSA-N
XLogP7.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 57.31
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

benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-propyldecanoate
CID 175305414
benzyl 2-decyldodecanoate
CID 129279401
benzyl heptadecanoate
CID 522569
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate?
The IUPAC name of benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate (CID 174402203) is benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate?
The canonical SMILES for benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate is CCCCCCCCCCCCCCCCCC(=O)C(O)C(CCCO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate?
The InChIKey is DCIZEAXZTHPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(33)30(34)28(23-20-25-32)31(35)36-26-27-21-17-16-18-22-27/h16-18,21-22,28,30,32,34H,2-15,19-20,23-26H2,1H3.
What are the key properties of benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate?
benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate has a molecular weight of 504.75 g/mol, XLogP of 7.31, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate is sourced from PubChem (CID 174402203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).