heptadecyl 2,2-dimethylpropanoate

C22H44O2 — CID 568514

IUPACheptadecyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(23)22(2,3)4/h5-20H2,1-4H3
InChIKeyVKSYZSDUMWBZKO-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds16

About heptadecyl 2,2-dimethylpropanoate

heptadecyl 2,2-dimethylpropanoate (PubChem CID 568514) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is heptadecyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameheptadecyl 2,2-dimethylpropanoate
PubChem CID568514
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Nameheptadecyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C
InChIInChI=1S/C22H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(23)22(2,3)4/h5-20H2,1-4H3
InChIKeyVKSYZSDUMWBZKO-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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

undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2,2-dimethylpropanoate?
The IUPAC name of heptadecyl 2,2-dimethylpropanoate (CID 568514) is heptadecyl 2,2-dimethylpropanoate.
What is the SMILES notation for heptadecyl 2,2-dimethylpropanoate?
The canonical SMILES for heptadecyl 2,2-dimethylpropanoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C.
What is the InChIKey of heptadecyl 2,2-dimethylpropanoate?
The InChIKey is VKSYZSDUMWBZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(23)22(2,3)4/h5-20H2,1-4H3.
What are the key properties of heptadecyl 2,2-dimethylpropanoate?
heptadecyl 2,2-dimethylpropanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2,2-dimethylpropanoate is sourced from PubChem (CID 568514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).