[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate

C30H56O6 — CID 140533255

IUPAC[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(C)(C)C
InChIInChI=1S/C30H56O6/c1-7-10-13-16-19-22-26(31)34-25-30(29(4,5)6,35-27(32)23-20-17-14-11-8-2)36-28(33)24-21-18-15-12-9-3/h7-25H2,1-6H3
InChIKeyXCJKEDCBIPFSQH-UHFFFAOYSA-N
MW512.77 g/mol
LogP8.44
Rot. Bonds22

About [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate

[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate (PubChem CID 140533255) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate.

Molecular Properties

Compound Name[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate
PubChem CID140533255
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate
SMILESCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(C)(C)C
InChIInChI=1S/C30H56O6/c1-7-10-13-16-19-22-26(31)34-25-30(29(4,5)6,35-27(32)23-20-17-14-11-8-2)36-28(33)24-21-18-15-12-9-3/h7-25H2,1-6H3
InChIKeyXCJKEDCBIPFSQH-UHFFFAOYSA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate 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-dimethylpropyl tetradecanoate
CID 14402139
(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
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[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
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate?
The IUPAC name of [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate (CID 140533255) is [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate.
What is the SMILES notation for [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate?
The canonical SMILES for [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate is CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCC)C(C)(C)C.
What is the InChIKey of [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate?
The InChIKey is XCJKEDCBIPFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-7-10-13-16-19-22-26(31)34-25-30(29(4,5)6,35-27(32)23-20-17-14-11-8-2)36-28(33)24-21-18-15-12-9-3/h7-25H2,1-6H3.
What are the key properties of [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate?
[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate has a molecular weight of 512.77 g/mol, XLogP of 8.44, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate is sourced from PubChem (CID 140533255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).