methyl 3,3-dimethylhenicosanoate

C24H48O2 — CID 575395

IUPACmethyl 3,3-dimethylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C24H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2,3)22-23(25)26-4/h5-22H2,1-4H3
InChIKeyMIGNPNKFHXXZLF-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds19

About methyl 3,3-dimethylhenicosanoate

methyl 3,3-dimethylhenicosanoate (PubChem CID 575395) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is methyl 3,3-dimethylhenicosanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethylhenicosanoate
PubChem CID575395
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Namemethyl 3,3-dimethylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C24H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2,3)22-23(25)26-4/h5-22H2,1-4H3
InChIKeyMIGNPNKFHXXZLF-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
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

methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
methyl 5,5-dimethylundecanoate
CID 138647692
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
3,3-dimethylnonanoic acid
CID 5282685
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethyloctanoyl chloride
CID 56622990
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
methyl 3,3-dimethylpentanoate
CID 3757207
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethylhenicosanoate?
The IUPAC name of methyl 3,3-dimethylhenicosanoate (CID 575395) is methyl 3,3-dimethylhenicosanoate.
What is the SMILES notation for methyl 3,3-dimethylhenicosanoate?
The canonical SMILES for methyl 3,3-dimethylhenicosanoate is CCCCCCCCCCCCCCCCCCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 3,3-dimethylhenicosanoate?
The InChIKey is MIGNPNKFHXXZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2,3)22-23(25)26-4/h5-22H2,1-4H3.
What are the key properties of methyl 3,3-dimethylhenicosanoate?
methyl 3,3-dimethylhenicosanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethylhenicosanoate is sourced from PubChem (CID 575395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).