methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate

C28H56O2 — CID 153434814

IUPACmethyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate
SMILESCOC(=O)CCCCCCC[C@@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)C(C)C
InChIInChI=1S/C28H56O2/c1-19(2)21(4)23(6)25(8)27(10)26(9)24(7)22(5)20(3)17-15-13-12-14-16-18-28(29)30-11/h19-27H,12-18H2,1-11H3/t20-,21-,22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyRHEBINWPSUTXIV-WRLGOBHPSA-N
MW424.75 g/mol
LogP8.63
Rot. Bonds16

About methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate

methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate (PubChem CID 153434814) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate.

Molecular Properties

Compound Namemethyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate
PubChem CID153434814
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Namemethyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate
SMILESCOC(=O)CCCCCCC[C@@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)C(C)C
InChIInChI=1S/C28H56O2/c1-19(2)21(4)23(6)25(8)27(10)26(9)24(7)22(5)20(3)17-15-13-12-14-16-18-28(29)30-11/h19-27H,12-18H2,1-11H3/t20-,21-,22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyRHEBINWPSUTXIV-WRLGOBHPSA-N
XLogP8.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate with MolForge

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Related Compounds

methyl 8-hydroxy-7-methylnonanoate
CID 90765466
acetaldehyde;methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate;methyl (Z)-octadec-9-enoate;methyl 19-oxononadecanoate;rhodium
CID 161374453
methyl 21-methyldocosanoate
CID 14178788
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
dimethyl 4-methyltetradecanedioate
CID 87116988
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl 18,18-dihydroxyoctadecanoate
CID 151355235

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate?
The IUPAC name of methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate (CID 153434814) is methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate.
What is the SMILES notation for methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate?
The canonical SMILES for methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate is COC(=O)CCCCCCC[C@@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)C(C)C.
What is the InChIKey of methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate?
The InChIKey is RHEBINWPSUTXIV-WRLGOBHPSA-N. The full InChI is InChI=1S/C28H56O2/c1-19(2)21(4)23(6)25(8)27(10)26(9)24(7)22(5)20(3)17-15-13-12-14-16-18-28(29)30-11/h19-27H,12-18H2,1-11H3/t20-,21-,22-,23+,24-,25-,26+,27+/m1/s1.
What are the key properties of methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate?
methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate has a molecular weight of 424.75 g/mol, XLogP of 8.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate is sourced from PubChem (CID 153434814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).