pentadecan-4-yl 3,5,5-trimethylhexanoate

C24H48O2 — CID 91693527

IUPACpentadecan-4-yl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C24H48O2/c1-7-9-10-11-12-13-14-15-16-18-22(17-8-2)26-23(25)19-21(3)20-24(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyVCZZNJDGVJYDCB-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.08
Rot. Bonds16

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

pentadecan-4-yl 3,5,5-trimethylhexanoate (PubChem CID 91693527) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is pentadecan-4-yl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Namepentadecan-4-yl 3,5,5-trimethylhexanoate
PubChem CID91693527
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Namepentadecan-4-yl 3,5,5-trimethylhexanoate
SMILESCCCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C24H48O2/c1-7-9-10-11-12-13-14-15-16-18-22(17-8-2)26-23(25)19-21(3)20-24(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyVCZZNJDGVJYDCB-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.08
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

tridecan-4-yl 3,5,5-trimethylhexanoate
CID 91693523
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
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of pentadecan-4-yl 3,5,5-trimethylhexanoate?
The IUPAC name of pentadecan-4-yl 3,5,5-trimethylhexanoate (CID 91693527) is pentadecan-4-yl 3,5,5-trimethylhexanoate.
What is the SMILES notation for pentadecan-4-yl 3,5,5-trimethylhexanoate?
The canonical SMILES for pentadecan-4-yl 3,5,5-trimethylhexanoate is CCCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of pentadecan-4-yl 3,5,5-trimethylhexanoate?
The InChIKey is VCZZNJDGVJYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-7-9-10-11-12-13-14-15-16-18-22(17-8-2)26-23(25)19-21(3)20-24(4,5)6/h21-22H,7-20H2,1-6H3.
What are the key properties of pentadecan-4-yl 3,5,5-trimethylhexanoate?
pentadecan-4-yl 3,5,5-trimethylhexanoate has a molecular weight of 368.65 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-4-yl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).