[(6R)-6,7,7-trimethyloctyl] acetate

C13H26O2 — CID 138647380

IUPAC[(6R)-6,7,7-trimethyloctyl] acetate
SMILESCC(=O)OCCCCC[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-11(13(3,4)5)9-7-6-8-10-15-12(2)14/h11H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyAIXRZOFJGIOGLR-LLVKDONJSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds6

About [(6R)-6,7,7-trimethyloctyl] acetate

[(6R)-6,7,7-trimethyloctyl] acetate (PubChem CID 138647380) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is [(6R)-6,7,7-trimethyloctyl] acetate.

Molecular Properties

Compound Name[(6R)-6,7,7-trimethyloctyl] acetate
PubChem CID138647380
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name[(6R)-6,7,7-trimethyloctyl] acetate
SMILESCC(=O)OCCCCC[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-11(13(3,4)5)9-7-6-8-10-15-12(2)14/h11H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyAIXRZOFJGIOGLR-LLVKDONJSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(6R)-6,7,7-trimethyloctyl] acetate 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

6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
(5-acetyloxy-6,6-dimethylheptyl) acetate
CID 15812151
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
5-hydroxyhexyl acetate;hydrate
CID 175237271
8-chlorododecyl acetate
CID 527906
6,8-dimethylnon-7-enyl acetate
CID 87610807
5-chlorohexadecyl acetate
CID 527919
6-chlorotetradecyl acetate
CID 527961
11-chlorohexadecyl acetate
CID 527909
5,5-dichloropentyl acetate
CID 57290861

Frequently Asked Questions

What is the IUPAC name of [(6R)-6,7,7-trimethyloctyl] acetate?
The IUPAC name of [(6R)-6,7,7-trimethyloctyl] acetate (CID 138647380) is [(6R)-6,7,7-trimethyloctyl] acetate.
What is the SMILES notation for [(6R)-6,7,7-trimethyloctyl] acetate?
The canonical SMILES for [(6R)-6,7,7-trimethyloctyl] acetate is CC(=O)OCCCCC[C@@H](C)C(C)(C)C.
What is the InChIKey of [(6R)-6,7,7-trimethyloctyl] acetate?
The InChIKey is AIXRZOFJGIOGLR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26O2/c1-11(13(3,4)5)9-7-6-8-10-15-12(2)14/h11H,6-10H2,1-5H3/t11-/m1/s1.
What are the key properties of [(6R)-6,7,7-trimethyloctyl] acetate?
[(6R)-6,7,7-trimethyloctyl] acetate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6,7,7-trimethyloctyl] acetate is sourced from PubChem (CID 138647380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).