bis(3-methyltetradecyl) hexanedioate

C36H70O4 — CID 177339640

IUPACbis(3-methyltetradecyl) hexanedioate
SMILESCCCCCCCCCCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-5-7-9-11-13-15-17-19-21-25-33(3)29-31-39-35(37)27-23-24-28-36(38)40-32-30-34(4)26-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyZVJIDXUGQGJTOU-UHFFFAOYSA-N
MW566.95 g/mol
LogP11.53
Rot. Bonds31

About bis(3-methyltetradecyl) hexanedioate

bis(3-methyltetradecyl) hexanedioate (PubChem CID 177339640) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is bis(3-methyltetradecyl) hexanedioate.

Molecular Properties

Compound Namebis(3-methyltetradecyl) hexanedioate
PubChem CID177339640
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Namebis(3-methyltetradecyl) hexanedioate
SMILESCCCCCCCCCCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-5-7-9-11-13-15-17-19-21-25-33(3)29-31-39-35(37)27-23-24-28-36(38)40-32-30-34(4)26-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyZVJIDXUGQGJTOU-UHFFFAOYSA-N
XLogP11.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 511.53
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-methylheptyl octadecanoate
CID 174610316
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
3-methylpentyl dodecanoate
CID 102295141
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641

Frequently Asked Questions

What is the IUPAC name of bis(3-methyltetradecyl) hexanedioate?
The IUPAC name of bis(3-methyltetradecyl) hexanedioate (CID 177339640) is bis(3-methyltetradecyl) hexanedioate.
What is the SMILES notation for bis(3-methyltetradecyl) hexanedioate?
The canonical SMILES for bis(3-methyltetradecyl) hexanedioate is CCCCCCCCCCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCCCCCCCCCC.
What is the InChIKey of bis(3-methyltetradecyl) hexanedioate?
The InChIKey is ZVJIDXUGQGJTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-5-7-9-11-13-15-17-19-21-25-33(3)29-31-39-35(37)27-23-24-28-36(38)40-32-30-34(4)26-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3.
What are the key properties of bis(3-methyltetradecyl) hexanedioate?
bis(3-methyltetradecyl) hexanedioate has a molecular weight of 566.95 g/mol, XLogP of 11.53, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyltetradecyl) hexanedioate is sourced from PubChem (CID 177339640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).