(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate

C24H46O4 — CID 177474266

IUPAC(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC
InChIInChI=1S/C24H46O4/c1-5-7-9-11-12-13-14-15-17-19-23(26)28-21-24(3,4)20-27-22(25)18-16-10-8-6-2/h5-21H2,1-4H3
InChIKeyVADOBQSVGCUNEW-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate

(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate (PubChem CID 177474266) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate.

Molecular Properties

Compound Name(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
PubChem CID177474266
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC
InChIInChI=1S/C24H46O4/c1-5-7-9-11-12-13-14-15-17-19-23(26)28-21-24(3,4)20-27-22(25)18-16-10-8-6-2/h5-21H2,1-4H3
InChIKeyVADOBQSVGCUNEW-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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
(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 (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate?
The IUPAC name of (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate (CID 177474266) is (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate.
What is the SMILES notation for (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate?
The canonical SMILES for (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate is CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC.
What is the InChIKey of (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate?
The InChIKey is VADOBQSVGCUNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-9-11-12-13-14-15-17-19-23(26)28-21-24(3,4)20-27-22(25)18-16-10-8-6-2/h5-21H2,1-4H3.
What are the key properties of (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate?
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate is sourced from PubChem (CID 177474266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).