bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene

C33H50O4 — CID 174765738

IUPACbis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.Cc1ccccc1
InChIInChI=1S/C26H42O4.C7H8/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4;1-7-5-3-2-4-6-7/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-6H,1H3
InChIKeyTZINJSNQFCMTOO-UHFFFAOYSA-N
MW510.76 g/mol
LogP9.21
Rot. Bonds16

About bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene

bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene (PubChem CID 174765738) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene.

Molecular Properties

Compound Namebis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
PubChem CID174765738
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Namebis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
SMILESCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.Cc1ccccc1
InChIInChI=1S/C26H42O4.C7H8/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4;1-7-5-3-2-4-6-7/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-6H,1H3
InChIKeyTZINJSNQFCMTOO-UHFFFAOYSA-N
XLogP9.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 59.21
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(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
14-methylpentadecyl benzoate
CID 141181298
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene?
The IUPAC name of bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene (CID 174765738) is bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene.
What is the SMILES notation for bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene?
The canonical SMILES for bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene is CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C.Cc1ccccc1.
What is the InChIKey of bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene?
The InChIKey is TZINJSNQFCMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4.C7H8/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4;1-7-5-3-2-4-6-7/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-6H,1H3.
What are the key properties of bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene?
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene has a molecular weight of 510.76 g/mol, XLogP of 9.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene is sourced from PubChem (CID 174765738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).