methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate

C28H46O5 — CID 140623567

IUPACmethyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)CO)cc(C(=O)OC)c1
InChIInChI=1S/C28H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26-21-24(27(30)23-29)20-25(22-26)28(31)32-2/h20-22,29H,3-19,23H2,1-2H3
InChIKeyAKQPHNGMYQICMO-UHFFFAOYSA-N
MW462.67 g/mol
LogP7.29
Rot. Bonds21

About methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate

methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate (PubChem CID 140623567) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
PubChem CID140623567
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Namemethyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)CO)cc(C(=O)OC)c1
InChIInChI=1S/C28H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26-21-24(27(30)23-29)20-25(22-26)28(31)32-2/h20-22,29H,3-19,23H2,1-2H3
InChIKeyAKQPHNGMYQICMO-UHFFFAOYSA-N
XLogP7.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.29
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

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-octoxybenzoate
CID 72706029
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 19091829

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate?
The IUPAC name of methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate (CID 140623567) is methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate.
What is the SMILES notation for methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate?
The canonical SMILES for methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)CO)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate?
The InChIKey is AKQPHNGMYQICMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26-21-24(27(30)23-29)20-25(22-26)28(31)32-2/h20-22,29H,3-19,23H2,1-2H3.
What are the key properties of methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate?
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate has a molecular weight of 462.67 g/mol, XLogP of 7.29, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate is sourced from PubChem (CID 140623567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).