dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate

C27H48O9 — CID 11477862

IUPACdimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate
SMILESCOC(=O)CCCCCCC(=O)OC(CCCCCCC(=O)OC)C(CO)CCCCCC(=O)OC
InChIInChI=1S/C27H48O9/c1-33-24(29)17-11-5-4-10-16-23(22(21-28)15-9-8-14-19-26(31)35-3)36-27(32)20-13-7-6-12-18-25(30)34-2/h22-23,28H,4-21H2,1-3H3
InChIKeyQRHHPMVCZXISTM-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.66
Rot. Bonds23

About dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate

dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate (PubChem CID 11477862) has the molecular formula C27H48O9 and a molecular weight of 516.67 g/mol. Its IUPAC name is dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate.

Molecular Properties

Compound Namedimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate
PubChem CID11477862
Molecular FormulaC27H48O9
Molecular Weight516.67 g/mol
Exact Mass516.33
IUPAC Namedimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate
SMILESCOC(=O)CCCCCCC(=O)OC(CCCCCCC(=O)OC)C(CO)CCCCCC(=O)OC
InChIInChI=1S/C27H48O9/c1-33-24(29)17-11-5-4-10-16-23(22(21-28)15-9-8-14-19-26(31)35-3)36-27(32)20-13-7-6-12-18-25(30)34-2/h22-23,28H,4-21H2,1-3H3
InChIKeyQRHHPMVCZXISTM-UHFFFAOYSA-N
XLogP4.66
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
CID 166582050
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl 4-methyltetradecanedioate
CID 87116988
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
dimethyl tricosanedioate
CID 12632762
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate?
The IUPAC name of dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate (CID 11477862) is dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate.
What is the SMILES notation for dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate?
The canonical SMILES for dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate is COC(=O)CCCCCCC(=O)OC(CCCCCCC(=O)OC)C(CO)CCCCCC(=O)OC.
What is the InChIKey of dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate?
The InChIKey is QRHHPMVCZXISTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O9/c1-33-24(29)17-11-5-4-10-16-23(22(21-28)15-9-8-14-19-26(31)35-3)36-27(32)20-13-7-6-12-18-25(30)34-2/h22-23,28H,4-21H2,1-3H3.
What are the key properties of dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate?
dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate has a molecular weight of 516.67 g/mol, XLogP of 4.66, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(hydroxymethyl)-8-(8-methoxy-8-oxooctanoyl)oxypentadecanedioate is sourced from PubChem (CID 11477862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).