(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid

C21H38O6 — CID 162932017

IUPAC(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18+/m0/s1
InChIKeyLGCPAGYPUFWEBQ-ZWKOTPCHSA-N
MW386.53 g/mol
LogP5.04
Rot. Bonds18

About (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid

(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid (PubChem CID 162932017) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid
PubChem CID162932017
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18+/m0/s1
InChIKeyLGCPAGYPUFWEBQ-ZWKOTPCHSA-N
XLogP5.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
CID 193112
Roccellic acid
CID 11449446
(2S,3R)-2-dodecyl-3-methylbutanedioic acid
CID 6708631
2-Dodecyl-3-Methylbutanedioic Acid
CID 99891
Butanedioic acid, 2,3-dibutyl-
CID 14902203
Tetradecylsuccinic acid
CID 102836
Sphaeric acid
CID 10752825
Rangiformic acid
CID 101939806
2-Hexadecylbutanedioic acid
CID 102837
2-Hexyl-3-methylbutanedioic acid
CID 13644737
3-Methoxycarbonyl-2-methylnonanoic acid
CID 44406706
Didodecyl butanetetracarboxylate
CID 71587689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid?
The IUPAC name of (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid (CID 162932017) is (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid?
The canonical SMILES for (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid is CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid?
The InChIKey is LGCPAGYPUFWEBQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid?
(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid has a molecular weight of 386.53 g/mol, XLogP of 5.04, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid is sourced from PubChem (CID 162932017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).