9-methyldecanoic acid;3,5,5-trimethylhexyl acetate

C22H44O4 — CID 175834338

IUPAC9-methyldecanoic acid;3,5,5-trimethylhexyl acetate
SMILESCC(=O)OCCC(C)CC(C)(C)C.CC(C)CCCCCCCC(=O)O
InChIInChI=1S/2C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12;1-10(2)8-6-4-3-5-7-9-11(12)13/h9H,6-8H2,1-5H3;10H,3-9H2,1-2H3,(H,12,13)
InChIKeyGFRATPGKSMPICC-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.47
Rot. Bonds12

About 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate

9-methyldecanoic acid;3,5,5-trimethylhexyl acetate (PubChem CID 175834338) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate.

Molecular Properties

Compound Name9-methyldecanoic acid;3,5,5-trimethylhexyl acetate
PubChem CID175834338
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name9-methyldecanoic acid;3,5,5-trimethylhexyl acetate
SMILESCC(=O)OCCC(C)CC(C)(C)C.CC(C)CCCCCCCC(=O)O
InChIInChI=1S/2C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12;1-10(2)8-6-4-3-5-7-9-11(12)13/h9H,6-8H2,1-5H3;10H,3-9H2,1-2H3,(H,12,13)
InChIKeyGFRATPGKSMPICC-UHFFFAOYSA-N
XLogP6.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
CID 87137204
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
16-methylheptadecanoic acid
CID 87200881
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
12,17-dimethyloctadecanoic acid
CID 123475021
methoxymethane;16-methylheptadecanoic acid
CID 175921970
6-methylheptyl acetate
CID 175958030
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645

Frequently Asked Questions

What is the IUPAC name of 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate?
The IUPAC name of 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate (CID 175834338) is 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate.
What is the SMILES notation for 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate?
The canonical SMILES for 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate is CC(=O)OCCC(C)CC(C)(C)C.CC(C)CCCCCCCC(=O)O.
What is the InChIKey of 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate?
The InChIKey is GFRATPGKSMPICC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12;1-10(2)8-6-4-3-5-7-9-11(12)13/h9H,6-8H2,1-5H3;10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate?
9-methyldecanoic acid;3,5,5-trimethylhexyl acetate has a molecular weight of 372.59 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecanoic acid;3,5,5-trimethylhexyl acetate is sourced from PubChem (CID 175834338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).