ditert-butyl 2,2-di(tetradecyl)propanedioate

C39H76O4 — CID 164541291

IUPACditert-butyl 2,2-di(tetradecyl)propanedioate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H76O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(35(40)42-37(3,4)5,36(41)43-38(6,7)8)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h9-34H2,1-8H3
InChIKeyFOGVSDMRRUUMFI-UHFFFAOYSA-N
MW609.03 g/mol
LogP12.84
Rot. Bonds28

About ditert-butyl 2,2-di(tetradecyl)propanedioate

ditert-butyl 2,2-di(tetradecyl)propanedioate (PubChem CID 164541291) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is ditert-butyl 2,2-di(tetradecyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-di(tetradecyl)propanedioate
PubChem CID164541291
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Nameditert-butyl 2,2-di(tetradecyl)propanedioate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H76O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(35(40)42-37(3,4)5,36(41)43-38(6,7)8)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h9-34H2,1-8H3
InChIKeyFOGVSDMRRUUMFI-UHFFFAOYSA-N
XLogP12.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl 2,2-diaminooctanoate
CID 88654355
3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
CID 146620122
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate
CID 23302094
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
tert-butyl hydrogen carbonate;octane
CID 174792423
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate
CID 139615306
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-di(tetradecyl)propanedioate?
The IUPAC name of ditert-butyl 2,2-di(tetradecyl)propanedioate (CID 164541291) is ditert-butyl 2,2-di(tetradecyl)propanedioate.
What is the SMILES notation for ditert-butyl 2,2-di(tetradecyl)propanedioate?
The canonical SMILES for ditert-butyl 2,2-di(tetradecyl)propanedioate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,2-di(tetradecyl)propanedioate?
The InChIKey is FOGVSDMRRUUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(35(40)42-37(3,4)5,36(41)43-38(6,7)8)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h9-34H2,1-8H3.
What are the key properties of ditert-butyl 2,2-di(tetradecyl)propanedioate?
ditert-butyl 2,2-di(tetradecyl)propanedioate has a molecular weight of 609.03 g/mol, XLogP of 12.84, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-di(tetradecyl)propanedioate is sourced from PubChem (CID 164541291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).