1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate

C18H26O4 — CID 91720765

IUPAC1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C18H26O4/c1-5-6-11-21-17(19)15-9-7-8-10-16(15)18(20)22-14(4)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyLZTPMFVLYWXOSC-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.23
Rot. Bonds8

About 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate (PubChem CID 91720765) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
PubChem CID91720765
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C18H26O4/c1-5-6-11-21-17(19)15-9-7-8-10-16(15)18(20)22-14(4)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyLZTPMFVLYWXOSC-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.23
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-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate (CID 91720765) is 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The InChIKey is LZTPMFVLYWXOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-6-11-21-17(19)15-9-7-8-10-16(15)18(20)22-14(4)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).