methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate

C40H76O5 — CID 11377189

IUPACmethyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCC=O)OC(C)=O
InChIInChI=1S/C40H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-31-34-38(40(43)44-3)39(45-37(2)42)35-32-29-26-23-24-27-30-33-36-41/h36,38-39H,4-35H2,1-3H3/t38-,39-/m1/s1
InChIKeyBFEHBGINNGEMOO-LJEWAXOPSA-N
MW637.04 g/mol
LogP12.41
Rot. Bonds36

About methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate

methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate (PubChem CID 11377189) has the molecular formula C40H76O5 and a molecular weight of 637.04 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
PubChem CID11377189
Molecular FormulaC40H76O5
Molecular Weight637.04 g/mol
Exact Mass636.57
IUPAC Namemethyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCC=O)OC(C)=O
InChIInChI=1S/C40H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-31-34-38(40(43)44-3)39(45-37(2)42)35-32-29-26-23-24-27-30-33-36-41/h36,38-39H,4-35H2,1-3H3/t38-,39-/m1/s1
InChIKeyBFEHBGINNGEMOO-LJEWAXOPSA-N
XLogP12.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.04
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
(22-oxo-10-propanoyloxydocosan-9-yl) propanoate
CID 141346877
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
CID 102099429
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate (CID 11377189) is methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCC=O)OC(C)=O.
What is the InChIKey of methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate?
The InChIKey is BFEHBGINNGEMOO-LJEWAXOPSA-N. The full InChI is InChI=1S/C40H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-31-34-38(40(43)44-3)39(45-37(2)42)35-32-29-26-23-24-27-30-33-36-41/h36,38-39H,4-35H2,1-3H3/t38-,39-/m1/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate?
methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate has a molecular weight of 637.04 g/mol, XLogP of 12.41, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate is sourced from PubChem (CID 11377189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).