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

C23H44O4 — CID 22565008

IUPAC(2,2-dimethyl-3-octanoyloxypropyl) decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC
InChIInChI=1S/C23H44O4/c1-5-7-9-11-12-14-16-18-22(25)27-20-23(3,4)19-26-21(24)17-15-13-10-8-6-2/h5-20H2,1-4H3
InChIKeyWQCCBVAECCKLRI-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds18

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

(2,2-dimethyl-3-octanoyloxypropyl) decanoate (PubChem CID 22565008) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (2,2-dimethyl-3-octanoyloxypropyl) decanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-octanoyloxypropyl) decanoate
PubChem CID22565008
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(2,2-dimethyl-3-octanoyloxypropyl) decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC
InChIInChI=1S/C23H44O4/c1-5-7-9-11-12-14-16-18-22(25)27-20-23(3,4)19-26-21(24)17-15-13-10-8-6-2/h5-20H2,1-4H3
InChIKeyWQCCBVAECCKLRI-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[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
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) decanoate?
The IUPAC name of (2,2-dimethyl-3-octanoyloxypropyl) decanoate (CID 22565008) is (2,2-dimethyl-3-octanoyloxypropyl) decanoate.
What is the SMILES notation for (2,2-dimethyl-3-octanoyloxypropyl) decanoate?
The canonical SMILES for (2,2-dimethyl-3-octanoyloxypropyl) decanoate is CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC.
What is the InChIKey of (2,2-dimethyl-3-octanoyloxypropyl) decanoate?
The InChIKey is WQCCBVAECCKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-7-9-11-12-14-16-18-22(25)27-20-23(3,4)19-26-21(24)17-15-13-10-8-6-2/h5-20H2,1-4H3.
What are the key properties of (2,2-dimethyl-3-octanoyloxypropyl) decanoate?
(2,2-dimethyl-3-octanoyloxypropyl) decanoate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 18 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) decanoate is sourced from PubChem (CID 22565008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).