tetradecyl 3,5,5-trimethylhexanoate

C23H46O2 — CID 91693568

IUPACtetradecyl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C23H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(24)19-21(2)20-23(3,4)5/h21H,6-20H2,1-5H3
InChIKeyKUGGOUVGKCLGGH-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.69
Rot. Bonds16

About tetradecyl 3,5,5-trimethylhexanoate

tetradecyl 3,5,5-trimethylhexanoate (PubChem CID 91693568) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is tetradecyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Nametetradecyl 3,5,5-trimethylhexanoate
PubChem CID91693568
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Nametetradecyl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C23H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(24)19-21(2)20-23(3,4)5/h21H,6-20H2,1-5H3
InChIKeyKUGGOUVGKCLGGH-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.69
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

6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
CID 3084706
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
pentadecan-6-yl 3,5,5-trimethylhexanoate
CID 91716891
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
nonyl 3-methylbutanoate
CID 5463914
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
butyl 3-methyldodecanoate
CID 88963101

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3,5,5-trimethylhexanoate?
The IUPAC name of tetradecyl 3,5,5-trimethylhexanoate (CID 91693568) is tetradecyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for tetradecyl 3,5,5-trimethylhexanoate?
The canonical SMILES for tetradecyl 3,5,5-trimethylhexanoate is CCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of tetradecyl 3,5,5-trimethylhexanoate?
The InChIKey is KUGGOUVGKCLGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(24)19-21(2)20-23(3,4)5/h21H,6-20H2,1-5H3.
What are the key properties of tetradecyl 3,5,5-trimethylhexanoate?
tetradecyl 3,5,5-trimethylhexanoate has a molecular weight of 354.62 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).