bis(3-methylbutyl) tetradecanedioate

C24H46O4 — CID 87116358

IUPACbis(3-methylbutyl) tetradecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C24H46O4/c1-21(2)17-19-27-23(25)15-13-11-9-7-5-6-8-10-12-14-16-24(26)28-20-18-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeySNWNKIFIYLCNCL-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds19

About bis(3-methylbutyl) tetradecanedioate

bis(3-methylbutyl) tetradecanedioate (PubChem CID 87116358) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(3-methylbutyl) tetradecanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) tetradecanedioate
PubChem CID87116358
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(3-methylbutyl) tetradecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C24H46O4/c1-21(2)17-19-27-23(25)15-13-11-9-7-5-6-8-10-12-14-16-24(26)28-20-18-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeySNWNKIFIYLCNCL-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.85
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

3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
bis(4-methylpentyl) heptadecanedioate
CID 87117081
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) tetradecanedioate?
The IUPAC name of bis(3-methylbutyl) tetradecanedioate (CID 87116358) is bis(3-methylbutyl) tetradecanedioate.
What is the SMILES notation for bis(3-methylbutyl) tetradecanedioate?
The canonical SMILES for bis(3-methylbutyl) tetradecanedioate is CC(C)CCOC(=O)CCCCCCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) tetradecanedioate?
The InChIKey is SNWNKIFIYLCNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-21(2)17-19-27-23(25)15-13-11-9-7-5-6-8-10-12-14-16-24(26)28-20-18-22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of bis(3-methylbutyl) tetradecanedioate?
bis(3-methylbutyl) tetradecanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.85, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) tetradecanedioate is sourced from PubChem (CID 87116358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).