tridecan-4-yl 3,5,5-trimethylhexanoate

C22H44O2 — CID 91693523

IUPACtridecan-4-yl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKeyQBKSBOCGHVNVRA-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.30
Rot. Bonds14

About tridecan-4-yl 3,5,5-trimethylhexanoate

tridecan-4-yl 3,5,5-trimethylhexanoate (PubChem CID 91693523) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is tridecan-4-yl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Nametridecan-4-yl 3,5,5-trimethylhexanoate
PubChem CID91693523
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Nametridecan-4-yl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKeyQBKSBOCGHVNVRA-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.30
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

pentadecan-4-yl 3,5,5-trimethylhexanoate
CID 91693527
pentadecan-6-yl 3,5,5-trimethylhexanoate
CID 91716891
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
octan-4-yl octadecanoate
CID 57168711
nonadecan-4-yl hydrogen carbonate
CID 87300318
undecan-6-yl octadecanoate
CID 164901581
pentadecan-8-yl butanoate
CID 164875629
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of tridecan-4-yl 3,5,5-trimethylhexanoate?
The IUPAC name of tridecan-4-yl 3,5,5-trimethylhexanoate (CID 91693523) is tridecan-4-yl 3,5,5-trimethylhexanoate.
What is the SMILES notation for tridecan-4-yl 3,5,5-trimethylhexanoate?
The canonical SMILES for tridecan-4-yl 3,5,5-trimethylhexanoate is CCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of tridecan-4-yl 3,5,5-trimethylhexanoate?
The InChIKey is QBKSBOCGHVNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-7-9-10-11-12-13-14-16-20(15-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3.
What are the key properties of tridecan-4-yl 3,5,5-trimethylhexanoate?
tridecan-4-yl 3,5,5-trimethylhexanoate has a molecular weight of 340.59 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-4-yl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).