bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate

C32H62O4 — CID 87116927

IUPACbis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C32H62O4/c1-25(2)21-23-35-30(33)20-18-16-14-12-10-9-11-13-15-17-19-29(27(5)6)31(28(7)8)32(34)36-24-22-26(3)4/h25-29,31H,9-24H2,1-8H3
InChIKeyOORSEJSJGRZRHZ-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.39
Rot. Bonds23

About bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate

bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate (PubChem CID 87116927) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
PubChem CID87116927
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C32H62O4/c1-25(2)21-23-35-30(33)20-18-16-14-12-10-9-11-13-15-17-19-29(27(5)6)31(28(7)8)32(34)36-24-22-26(3)4/h25-29,31H,9-24H2,1-8H3
InChIKeyOORSEJSJGRZRHZ-UHFFFAOYSA-N
XLogP9.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.39
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(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
CID 87116956
bis(3-methylbutyl) tetradecanedioate
CID 87116358
diethyl 2,3-di(propan-2-yl)tridecanedioate
CID 87116335
dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
CID 87117585
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate?
The IUPAC name of bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate (CID 87116927) is bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate?
The canonical SMILES for bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate is CC(C)CCOC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C.
What is the InChIKey of bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate?
The InChIKey is OORSEJSJGRZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-25(2)21-23-35-30(33)20-18-16-14-12-10-9-11-13-15-17-19-29(27(5)6)31(28(7)8)32(34)36-24-22-26(3)4/h25-29,31H,9-24H2,1-8H3.
What are the key properties of bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate?
bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.39, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate is sourced from PubChem (CID 87116927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).