dioctyl 2,3-dimethyldodecanedioate

C30H58O4 — CID 87116170

IUPACdioctyl 2,3-dimethyldodecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C30H58O4/c1-5-7-9-11-17-21-25-33-29(31)24-20-16-14-13-15-19-23-27(3)28(4)30(32)34-26-22-18-12-10-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyMSGOXHAIUYOIEI-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.19
Rot. Bonds25

About dioctyl 2,3-dimethyldodecanedioate

dioctyl 2,3-dimethyldodecanedioate (PubChem CID 87116170) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is dioctyl 2,3-dimethyldodecanedioate.

Molecular Properties

Compound Namedioctyl 2,3-dimethyldodecanedioate
PubChem CID87116170
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedioctyl 2,3-dimethyldodecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C30H58O4/c1-5-7-9-11-17-21-25-33-29(31)24-20-16-14-13-15-19-23-27(3)28(4)30(32)34-26-22-18-12-10-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyMSGOXHAIUYOIEI-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.19
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

dibutyl 2,3-dimethylnonadecanedioate
CID 87117918
bis(5-methylhexyl) 2,3-dimethylhexadecanedioate
CID 87116908
dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
tetradecyl 9-methyldecanoate
CID 139914511

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,3-dimethyldodecanedioate?
The IUPAC name of dioctyl 2,3-dimethyldodecanedioate (CID 87116170) is dioctyl 2,3-dimethyldodecanedioate.
What is the SMILES notation for dioctyl 2,3-dimethyldodecanedioate?
The canonical SMILES for dioctyl 2,3-dimethyldodecanedioate is CCCCCCCCOC(=O)CCCCCCCCC(C)C(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2,3-dimethyldodecanedioate?
The InChIKey is MSGOXHAIUYOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-5-7-9-11-17-21-25-33-29(31)24-20-16-14-13-15-19-23-27(3)28(4)30(32)34-26-22-18-12-10-8-6-2/h27-28H,5-26H2,1-4H3.
What are the key properties of dioctyl 2,3-dimethyldodecanedioate?
dioctyl 2,3-dimethyldodecanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.19, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,3-dimethyldodecanedioate is sourced from PubChem (CID 87116170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).