bis(3-methylbutyl) benzene-1,3-dicarboxylate

C18H26O4 — CID 69420045

IUPACbis(3-methylbutyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C18H26O4/c1-13(2)8-10-21-17(19)15-6-5-7-16(12-15)18(20)22-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyNYQRFBZFFBPVFP-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.09
Rot. Bonds8

About bis(3-methylbutyl) benzene-1,3-dicarboxylate

bis(3-methylbutyl) benzene-1,3-dicarboxylate (PubChem CID 69420045) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is bis(3-methylbutyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) benzene-1,3-dicarboxylate
PubChem CID69420045
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebis(3-methylbutyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C18H26O4/c1-13(2)8-10-21-17(19)15-6-5-7-16(12-15)18(20)22-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyNYQRFBZFFBPVFP-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-methylbutyl 3-nitrobenzoate
CID 14027693
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
3-methylbutyl pyridine-4-carboxylate
CID 12509138
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1100338
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) benzene-1,3-dicarboxylate (CID 69420045) is bis(3-methylbutyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) benzene-1,3-dicarboxylate is CC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)C)c1.
What is the InChIKey of bis(3-methylbutyl) benzene-1,3-dicarboxylate?
The InChIKey is NYQRFBZFFBPVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(2)8-10-21-17(19)15-6-5-7-16(12-15)18(20)22-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of bis(3-methylbutyl) benzene-1,3-dicarboxylate?
bis(3-methylbutyl) benzene-1,3-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 69420045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).