1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate

C22H34O4 — CID 6423648

IUPAC1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C22H34O4/c1-5-7-13-18(11-6-2)26-22(24)20-15-9-8-14-19(20)21(23)25-16-10-12-17(3)4/h8-9,14-15,17-18H,5-7,10-13,16H2,1-4H3
InChIKeyCJINTIRBFQIOFR-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.80
Rot. Bonds12

About 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate

1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate (PubChem CID 6423648) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
PubChem CID6423648
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C22H34O4/c1-5-7-13-18(11-6-2)26-22(24)20-15-9-8-14-19(20)21(23)25-16-10-12-17(3)4/h8-9,14-15,17-18H,5-7,10-13,16H2,1-4H3
InChIKeyCJINTIRBFQIOFR-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
1-O-(4-methylpentyl) 2-O-non-5-yn-3-yl benzene-1,2-dicarboxylate
CID 6423634
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423562
octan-4-yl 2-(methylamino)benzoate
CID 141292157
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate (CID 6423648) is 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate is CCCCC(CCC)OC(=O)c1ccccc1C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate?
The InChIKey is CJINTIRBFQIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-7-13-18(11-6-2)26-22(24)20-15-9-8-14-19(20)21(23)25-16-10-12-17(3)4/h8-9,14-15,17-18H,5-7,10-13,16H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate?
1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).