2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate

C22H34O5 — CID 6423562

IUPAC2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCCCCC(CCCOC)OC(=O)c1ccccc1C(=O)OCCC
InChIInChI=1S/C22H34O5/c1-4-6-7-8-12-18(13-11-17-25-3)27-22(24)20-15-10-9-14-19(20)21(23)26-16-5-2/h9-10,14-15,18H,4-8,11-13,16-17H2,1-3H3
InChIKeyICJHIZNLARNHGO-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.18
Rot. Bonds14

About 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate

2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6423562) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6423562
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCCCCC(CCCOC)OC(=O)c1ccccc1C(=O)OCCC
InChIInChI=1S/C22H34O5/c1-4-6-7-8-12-18(13-11-17-25-3)27-22(24)20-15-10-9-14-19(20)21(23)26-16-5-2/h9-10,14-15,18H,4-8,11-13,16-17H2,1-3H3
InChIKeyICJHIZNLARNHGO-UHFFFAOYSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate (CID 6423562) is 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate is CCCCCCC(CCCOC)OC(=O)c1ccccc1C(=O)OCCC.
What is the InChIKey of 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is ICJHIZNLARNHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-4-6-7-8-12-18(13-11-17-25-3)27-22(24)20-15-10-9-14-19(20)21(23)26-16-5-2/h9-10,14-15,18H,4-8,11-13,16-17H2,1-3H3.
What are the key properties of 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate?
2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 378.51 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).