(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate

C25H48O4 — CID 177419977

IUPAC(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC
InChIInChI=1S/C25H48O4/c1-5-7-9-11-12-13-14-16-18-20-24(27)29-22-25(3,4)21-28-23(26)19-17-15-10-8-6-2/h5-22H2,1-4H3
InChIKeyUBRBGWADCZFCKX-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds20

About (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate

(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate (PubChem CID 177419977) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
PubChem CID177419977
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC
InChIInChI=1S/C25H48O4/c1-5-7-9-11-12-13-14-16-18-20-24(27)29-22-25(3,4)21-28-23(26)19-17-15-10-8-6-2/h5-22H2,1-4H3
InChIKeyUBRBGWADCZFCKX-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(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-octanoyloxypropyl) dodecanoate?
The IUPAC name of (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate (CID 177419977) is (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate.
What is the SMILES notation for (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate?
The canonical SMILES for (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC.
What is the InChIKey of (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate?
The InChIKey is UBRBGWADCZFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-7-9-11-12-13-14-16-18-20-24(27)29-22-25(3,4)21-28-23(26)19-17-15-10-8-6-2/h5-22H2,1-4H3.
What are the key properties of (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate?
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-octanoyloxypropyl) dodecanoate is sourced from PubChem (CID 177419977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).