1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate

C14H18O4 — CID 6424485

IUPAC1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H18O4/c1-4-7-10(2)18-14(16)12-9-6-5-8-11(12)13(15)17-3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyYTHPHGWTOWIKBU-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.82
Rot. Bonds5

About 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate

1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate (PubChem CID 6424485) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
PubChem CID6424485
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H18O4/c1-4-7-10(2)18-14(16)12-9-6-5-8-11(12)13(15)17-3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyYTHPHGWTOWIKBU-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
[(2S)-pentan-2-yl] benzoate
CID 101019298
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
1-O-(4-chloro-3-methylphenyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423782
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate (CID 6424485) is 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate is CCCC(C)OC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The InChIKey is YTHPHGWTOWIKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-7-10(2)18-14(16)12-9-6-5-8-11(12)13(15)17-3/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).