(2-hexanoyloxy-2-methylbutyl) hexanoate

C17H32O4 — CID 174924945

IUPAC(2-hexanoyloxy-2-methylbutyl) hexanoate
SMILESCCCCCC(=O)OCC(C)(CC)OC(=O)CCCCC
InChIInChI=1S/C17H32O4/c1-5-8-10-12-15(18)20-14-17(4,7-3)21-16(19)13-11-9-6-2/h5-14H2,1-4H3
InChIKeyLSUPRNGWTLASGE-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds12

About (2-hexanoyloxy-2-methylbutyl) hexanoate

(2-hexanoyloxy-2-methylbutyl) hexanoate (PubChem CID 174924945) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2-hexanoyloxy-2-methylbutyl) hexanoate.

Molecular Properties

Compound Name(2-hexanoyloxy-2-methylbutyl) hexanoate
PubChem CID174924945
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(2-hexanoyloxy-2-methylbutyl) hexanoate
SMILESCCCCCC(=O)OCC(C)(CC)OC(=O)CCCCC
InChIInChI=1S/C17H32O4/c1-5-8-10-12-15(18)20-14-17(4,7-3)21-16(19)13-11-9-6-2/h5-14H2,1-4H3
InChIKeyLSUPRNGWTLASGE-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hexanoyloxy-2-methylbutyl) hexanoate 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

bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
(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
2,2-dimethylpropyl tetradecanoate
CID 14402139
2,2,4-trimethylpentyl dodecanoate
CID 3018230
[3,3-dimethyl-2,2-di(octanoyloxy)butyl] octanoate
CID 140533255
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
9-methylnonadecan-9-yl octadecanoate
CID 87086259

Frequently Asked Questions

What is the IUPAC name of (2-hexanoyloxy-2-methylbutyl) hexanoate?
The IUPAC name of (2-hexanoyloxy-2-methylbutyl) hexanoate (CID 174924945) is (2-hexanoyloxy-2-methylbutyl) hexanoate.
What is the SMILES notation for (2-hexanoyloxy-2-methylbutyl) hexanoate?
The canonical SMILES for (2-hexanoyloxy-2-methylbutyl) hexanoate is CCCCCC(=O)OCC(C)(CC)OC(=O)CCCCC.
What is the InChIKey of (2-hexanoyloxy-2-methylbutyl) hexanoate?
The InChIKey is LSUPRNGWTLASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-10-12-15(18)20-14-17(4,7-3)21-16(19)13-11-9-6-2/h5-14H2,1-4H3.
What are the key properties of (2-hexanoyloxy-2-methylbutyl) hexanoate?
(2-hexanoyloxy-2-methylbutyl) hexanoate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexanoyloxy-2-methylbutyl) hexanoate is sourced from PubChem (CID 174924945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).