[(8S)-8-methyldecyl] acetate

C13H26O2 — CID 139653084

IUPAC[(8S)-8-methyldecyl] acetate
SMILESCC[C@H](C)CCCCCCCOC(C)=O
InChIInChI=1S/C13H26O2/c1-4-12(2)10-8-6-5-7-9-11-15-13(3)14/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyWFMBYSLAXZIZRG-LBPRGKRZSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About [(8S)-8-methyldecyl] acetate

[(8S)-8-methyldecyl] acetate (PubChem CID 139653084) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is [(8S)-8-methyldecyl] acetate.

Molecular Properties

Compound Name[(8S)-8-methyldecyl] acetate
PubChem CID139653084
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name[(8S)-8-methyldecyl] acetate
SMILESCC[C@H](C)CCCCCCCOC(C)=O
InChIInChI=1S/C13H26O2/c1-4-12(2)10-8-6-5-7-9-11-15-13(3)14/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyWFMBYSLAXZIZRG-LBPRGKRZSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(14R)-14-methylhexadecyl] acetate
CID 102479954
6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
6-(hydroxymethyl)octyl acetate
CID 175369480
tricosyl 12-methyltetradecanoate
CID 134812031
hexadecyl 12-methyltetradecanoate
CID 134812024
5-chloroheptyl acetate
CID 527863
5-hydroxyhexyl acetate;hydrate
CID 175237271
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
2-methylbutyl acetate
CID 90958828
2-(7-methylnonoxy)ethanamine
CID 90169866

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-methyldecyl] acetate?
The IUPAC name of [(8S)-8-methyldecyl] acetate (CID 139653084) is [(8S)-8-methyldecyl] acetate.
What is the SMILES notation for [(8S)-8-methyldecyl] acetate?
The canonical SMILES for [(8S)-8-methyldecyl] acetate is CC[C@H](C)CCCCCCCOC(C)=O.
What is the InChIKey of [(8S)-8-methyldecyl] acetate?
The InChIKey is WFMBYSLAXZIZRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-12(2)10-8-6-5-7-9-11-15-13(3)14/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [(8S)-8-methyldecyl] acetate?
[(8S)-8-methyldecyl] acetate has a molecular weight of 214.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-methyldecyl] acetate is sourced from PubChem (CID 139653084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).