3,7,11,15-tetramethylhexadecyl octanoate

C28H56O2 — CID 87585610

IUPAC3,7,11,15-tetramethylhexadecyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H56O2/c1-7-8-9-10-11-21-28(29)30-23-22-27(6)20-14-19-26(5)18-13-17-25(4)16-12-15-24(2)3/h24-27H,7-23H2,1-6H3
InChIKeyLQCQJEOCUBIKNC-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.36
Rot. Bonds21

About 3,7,11,15-tetramethylhexadecyl octanoate

3,7,11,15-tetramethylhexadecyl octanoate (PubChem CID 87585610) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 3,7,11,15-tetramethylhexadecyl octanoate.

Molecular Properties

Compound Name3,7,11,15-tetramethylhexadecyl octanoate
PubChem CID87585610
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name3,7,11,15-tetramethylhexadecyl octanoate
SMILESCCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H56O2/c1-7-8-9-10-11-21-28(29)30-23-22-27(6)20-14-19-26(5)18-13-17-25(4)16-12-15-24(2)3/h24-27H,7-23H2,1-6H3
InChIKeyLQCQJEOCUBIKNC-UHFFFAOYSA-N
XLogP9.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.36
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

[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
3,7-dimethyloctyl pentanoate
CID 3022687
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetramethylhexadecyl octanoate?
The IUPAC name of 3,7,11,15-tetramethylhexadecyl octanoate (CID 87585610) is 3,7,11,15-tetramethylhexadecyl octanoate.
What is the SMILES notation for 3,7,11,15-tetramethylhexadecyl octanoate?
The canonical SMILES for 3,7,11,15-tetramethylhexadecyl octanoate is CCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3,7,11,15-tetramethylhexadecyl octanoate?
The InChIKey is LQCQJEOCUBIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-7-8-9-10-11-21-28(29)30-23-22-27(6)20-14-19-26(5)18-13-17-25(4)16-12-15-24(2)3/h24-27H,7-23H2,1-6H3.
What are the key properties of 3,7,11,15-tetramethylhexadecyl octanoate?
3,7,11,15-tetramethylhexadecyl octanoate has a molecular weight of 424.75 g/mol, XLogP of 9.36, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetramethylhexadecyl octanoate is sourced from PubChem (CID 87585610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).