tridecyl 2,2-dimethylbutanoate

C19H38O2 — CID 59651442

IUPACtridecyl 2,2-dimethylbutanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C19H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-18(20)19(3,4)6-2/h5-17H2,1-4H3
InChIKeyRMSFYSASKRKVFE-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds14

About tridecyl 2,2-dimethylbutanoate

tridecyl 2,2-dimethylbutanoate (PubChem CID 59651442) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is tridecyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametridecyl 2,2-dimethylbutanoate
PubChem CID59651442
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Nametridecyl 2,2-dimethylbutanoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C19H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-18(20)19(3,4)6-2/h5-17H2,1-4H3
InChIKeyRMSFYSASKRKVFE-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
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

pentyl 2,2-dimethylbutanoate
CID 59940538
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
heptyl 2,2-dimethylpentanoate
CID 138486216
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514

Frequently Asked Questions

What is the IUPAC name of tridecyl 2,2-dimethylbutanoate?
The IUPAC name of tridecyl 2,2-dimethylbutanoate (CID 59651442) is tridecyl 2,2-dimethylbutanoate.
What is the SMILES notation for tridecyl 2,2-dimethylbutanoate?
The canonical SMILES for tridecyl 2,2-dimethylbutanoate is CCCCCCCCCCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of tridecyl 2,2-dimethylbutanoate?
The InChIKey is RMSFYSASKRKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-18(20)19(3,4)6-2/h5-17H2,1-4H3.
What are the key properties of tridecyl 2,2-dimethylbutanoate?
tridecyl 2,2-dimethylbutanoate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59651442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).