9-methyldodecan-6-yl acetate

C15H30O2 — CID 10657820

IUPAC9-methyldodecan-6-yl acetate
SMILESCCCCCC(CCC(C)CCC)OC(C)=O
InChIInChI=1S/C15H30O2/c1-5-7-8-10-15(17-14(4)16)12-11-13(3)9-6-2/h13,15H,5-12H2,1-4H3
InChIKeyLVFLHCCZVPGMDW-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.71
Rot. Bonds10

About 9-methyldodecan-6-yl acetate

9-methyldodecan-6-yl acetate (PubChem CID 10657820) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 9-methyldodecan-6-yl acetate.

Molecular Properties

Compound Name9-methyldodecan-6-yl acetate
PubChem CID10657820
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name9-methyldodecan-6-yl acetate
SMILESCCCCCC(CCC(C)CCC)OC(C)=O
InChIInChI=1S/C15H30O2/c1-5-7-8-10-15(17-14(4)16)12-11-13(3)9-6-2/h13,15H,5-12H2,1-4H3
InChIKeyLVFLHCCZVPGMDW-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.71
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

4,10-dimethyltridecan-7-yl acetate
CID 87224928
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
4-acetyloxynonanoic acid
CID 168891082
(313C)heptan-4-yl acetate
CID 117065532
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-acetyloxydocosanoic acid
CID 86038226
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
12-acetyloxyoctadecanoate
CID 23370708

Frequently Asked Questions

What is the IUPAC name of 9-methyldodecan-6-yl acetate?
The IUPAC name of 9-methyldodecan-6-yl acetate (CID 10657820) is 9-methyldodecan-6-yl acetate.
What is the SMILES notation for 9-methyldodecan-6-yl acetate?
The canonical SMILES for 9-methyldodecan-6-yl acetate is CCCCCC(CCC(C)CCC)OC(C)=O.
What is the InChIKey of 9-methyldodecan-6-yl acetate?
The InChIKey is LVFLHCCZVPGMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-7-8-10-15(17-14(4)16)12-11-13(3)9-6-2/h13,15H,5-12H2,1-4H3.
What are the key properties of 9-methyldodecan-6-yl acetate?
9-methyldodecan-6-yl acetate has a molecular weight of 242.40 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldodecan-6-yl acetate is sourced from PubChem (CID 10657820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).