(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate

C33H64O4 — CID 23049745

IUPAC(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31(34)36-29-33(3,4)30-37-32(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3
InChIKeyKUQVVSOOPFTSGI-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.50
Rot. Bonds28

About (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate

(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate (PubChem CID 23049745) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
PubChem CID23049745
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31(34)36-29-33(3,4)30-37-32(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3
InChIKeyKUQVVSOOPFTSGI-UHFFFAOYSA-N
XLogP10.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.50
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

(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate?
The IUPAC name of (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate (CID 23049745) is (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate.
What is the SMILES notation for (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate?
The canonical SMILES for (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate?
The InChIKey is KUQVVSOOPFTSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31(34)36-29-33(3,4)30-37-32(35)28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3.
What are the key properties of (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate?
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate has a molecular weight of 524.87 g/mol, XLogP of 10.50, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate is sourced from PubChem (CID 23049745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).