3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate

C20H30O4 — CID 91737143

IUPAC3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCCCCC(C)OC(=O)c1cccc(C(=O)OCCCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-5-6-10-16(4)24-20(22)18-12-7-11-17(14-18)19(21)23-13-8-9-15(2)3/h7,11-12,14-16H,5-6,8-10,13H2,1-4H3
InChIKeyCUYLNOPOKBLBIJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.02
Rot. Bonds10

About 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate

3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (PubChem CID 91737143) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
PubChem CID91737143
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCCCCC(C)OC(=O)c1cccc(C(=O)OCCCC(C)C)c1
InChIInChI=1S/C20H30O4/c1-5-6-10-16(4)24-20(22)18-12-7-11-17(14-18)19(21)23-13-8-9-15(2)3/h7,11-12,14-16H,5-6,8-10,13H2,1-4H3
InChIKeyCUYLNOPOKBLBIJ-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.02
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

1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
4-methylpentyl 3-(butylcarbamoyl)benzoate
CID 91737148
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153

Frequently Asked Questions

What is the IUPAC name of 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (CID 91737143) is 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is CCCCC(C)OC(=O)c1cccc(C(=O)OCCCC(C)C)c1.
What is the InChIKey of 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The InChIKey is CUYLNOPOKBLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-6-10-16(4)24-20(22)18-12-7-11-17(14-18)19(21)23-13-8-9-15(2)3/h7,11-12,14-16H,5-6,8-10,13H2,1-4H3.
What are the key properties of 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91737143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).