methyl 2,2,3-trimethylhexadecanoate

C20H40O2 — CID 87793421

IUPACmethyl 2,2,3-trimethylhexadecanoate
SMILESCCCCCCCCCCCCCC(C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2)20(3,4)19(21)22-5/h18H,6-17H2,1-5H3
InChIKeyKTQNUCBJSRQQAD-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds14

About methyl 2,2,3-trimethylhexadecanoate

methyl 2,2,3-trimethylhexadecanoate (PubChem CID 87793421) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is methyl 2,2,3-trimethylhexadecanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethylhexadecanoate
PubChem CID87793421
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namemethyl 2,2,3-trimethylhexadecanoate
SMILESCCCCCCCCCCCCCC(C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2)20(3,4)19(21)22-5/h18H,6-17H2,1-5H3
InChIKeyKTQNUCBJSRQQAD-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
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 2,2,3-trimethylheptanoate
CID 87200659
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
CID 80558570
azane;2-hydroxypropyl 2,2,3-trimethyloctanoate
CID 175168571
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
CID 11405648
6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
CID 3023049
2-methoxy-2,3-dimethylundecane
CID 150941081

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethylhexadecanoate?
The IUPAC name of methyl 2,2,3-trimethylhexadecanoate (CID 87793421) is methyl 2,2,3-trimethylhexadecanoate.
What is the SMILES notation for methyl 2,2,3-trimethylhexadecanoate?
The canonical SMILES for methyl 2,2,3-trimethylhexadecanoate is CCCCCCCCCCCCCC(C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,3-trimethylhexadecanoate?
The InChIKey is KTQNUCBJSRQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18(2)20(3,4)19(21)22-5/h18H,6-17H2,1-5H3.
What are the key properties of methyl 2,2,3-trimethylhexadecanoate?
methyl 2,2,3-trimethylhexadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethylhexadecanoate is sourced from PubChem (CID 87793421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).