[(3R)-3,7-dimethyloctyl] octadecanoate

C28H56O2 — CID 98525173

IUPAC[(3R)-3,7-dimethyloctyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h26-27H,5-25H2,1-4H3/t27-/m1/s1
InChIKeyWFIGUHNDAQTVIX-HHHXNRCGSA-N
MW424.75 g/mol
LogP9.64
Rot. Bonds23

About [(3R)-3,7-dimethyloctyl] octadecanoate

[(3R)-3,7-dimethyloctyl] octadecanoate (PubChem CID 98525173) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloctyl] octadecanoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloctyl] octadecanoate
PubChem CID98525173
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name[(3R)-3,7-dimethyloctyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C28H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h26-27H,5-25H2,1-4H3/t27-/m1/s1
InChIKeyWFIGUHNDAQTVIX-HHHXNRCGSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.64
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

3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
3,7-dimethyloctyl pentanoate
CID 3022687
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
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 [(3R)-3,7-dimethyloctyl] octadecanoate?
The IUPAC name of [(3R)-3,7-dimethyloctyl] octadecanoate (CID 98525173) is [(3R)-3,7-dimethyloctyl] octadecanoate.
What is the SMILES notation for [(3R)-3,7-dimethyloctyl] octadecanoate?
The canonical SMILES for [(3R)-3,7-dimethyloctyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC[C@H](C)CCCC(C)C.
What is the InChIKey of [(3R)-3,7-dimethyloctyl] octadecanoate?
The InChIKey is WFIGUHNDAQTVIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h26-27H,5-25H2,1-4H3/t27-/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloctyl] octadecanoate?
[(3R)-3,7-dimethyloctyl] octadecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.64, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyloctyl] octadecanoate is sourced from PubChem (CID 98525173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).