decyl 6,6-dimethylheptanoate

C19H38O2 — CID 141285002

IUPACdecyl 6,6-dimethylheptanoate
SMILESCCCCCCCCCCOC(=O)CCCCC(C)(C)C
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-14-17-21-18(20)15-12-13-16-19(2,3)4/h5-17H2,1-4H3
InChIKeyKUNCXWNGAPWGPP-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds13

About decyl 6,6-dimethylheptanoate

decyl 6,6-dimethylheptanoate (PubChem CID 141285002) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is decyl 6,6-dimethylheptanoate.

Molecular Properties

Compound Namedecyl 6,6-dimethylheptanoate
PubChem CID141285002
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namedecyl 6,6-dimethylheptanoate
SMILESCCCCCCCCCCOC(=O)CCCCC(C)(C)C
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-14-17-21-18(20)15-12-13-16-19(2,3)4/h5-17H2,1-4H3
InChIKeyKUNCXWNGAPWGPP-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
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

octadecyl 4,4-dimethylpentanoate
CID 174604601
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of decyl 6,6-dimethylheptanoate?
The IUPAC name of decyl 6,6-dimethylheptanoate (CID 141285002) is decyl 6,6-dimethylheptanoate.
What is the SMILES notation for decyl 6,6-dimethylheptanoate?
The canonical SMILES for decyl 6,6-dimethylheptanoate is CCCCCCCCCCOC(=O)CCCCC(C)(C)C.
What is the InChIKey of decyl 6,6-dimethylheptanoate?
The InChIKey is KUNCXWNGAPWGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-14-17-21-18(20)15-12-13-16-19(2,3)4/h5-17H2,1-4H3.
What are the key properties of decyl 6,6-dimethylheptanoate?
decyl 6,6-dimethylheptanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6,6-dimethylheptanoate is sourced from PubChem (CID 141285002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).