dimethyl 2,3-di(propan-2-yl)hexadecanedioate

C24H46O4 — CID 87116842

IUPACdimethyl 2,3-di(propan-2-yl)hexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C24H46O4/c1-19(2)21(23(20(3)4)24(26)28-6)17-15-13-11-9-7-8-10-12-14-16-18-22(25)27-5/h19-21,23H,7-18H2,1-6H3
InChIKeyOVEWIRHSNHAETP-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.56
Rot. Bonds17

About dimethyl 2,3-di(propan-2-yl)hexadecanedioate

dimethyl 2,3-di(propan-2-yl)hexadecanedioate (PubChem CID 87116842) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is dimethyl 2,3-di(propan-2-yl)hexadecanedioate.

Molecular Properties

Compound Namedimethyl 2,3-di(propan-2-yl)hexadecanedioate
PubChem CID87116842
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namedimethyl 2,3-di(propan-2-yl)hexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C24H46O4/c1-19(2)21(23(20(3)4)24(26)28-6)17-15-13-11-9-7-8-10-12-14-16-18-22(25)27-5/h19-21,23H,7-18H2,1-6H3
InChIKeyOVEWIRHSNHAETP-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.56
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

dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
CID 87117585
diethyl 2,3-di(propan-2-yl)tridecanedioate
CID 87116335
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
dimethyl 2-methylnonanedioate
CID 560319
bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
CID 87116927
bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
CID 87116956
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 14-hydroxypentadecanoate
CID 13111893
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-di(propan-2-yl)hexadecanedioate?
The IUPAC name of dimethyl 2,3-di(propan-2-yl)hexadecanedioate (CID 87116842) is dimethyl 2,3-di(propan-2-yl)hexadecanedioate.
What is the SMILES notation for dimethyl 2,3-di(propan-2-yl)hexadecanedioate?
The canonical SMILES for dimethyl 2,3-di(propan-2-yl)hexadecanedioate is COC(=O)CCCCCCCCCCCCC(C(C)C)C(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2,3-di(propan-2-yl)hexadecanedioate?
The InChIKey is OVEWIRHSNHAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-19(2)21(23(20(3)4)24(26)28-6)17-15-13-11-9-7-8-10-12-14-16-18-22(25)27-5/h19-21,23H,7-18H2,1-6H3.
What are the key properties of dimethyl 2,3-di(propan-2-yl)hexadecanedioate?
dimethyl 2,3-di(propan-2-yl)hexadecanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-di(propan-2-yl)hexadecanedioate is sourced from PubChem (CID 87116842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).