methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate

C29H56O4 — CID 162921149

IUPACmethyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@H](CCCCCCCCC)OC(C)=O
InChIInChI=1S/C29H56O4/c1-5-7-9-11-13-14-15-16-17-19-20-22-24-27(29(31)32-4)28(33-26(3)30)25-23-21-18-12-10-8-6-2/h27-28H,5-25H2,1-4H3/t27-,28-/m0/s1
InChIKeyOFLAYDFSIORKCC-NSOVKSMOSA-N
MW468.76 g/mol
LogP8.94
Rot. Bonds24

About methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate

methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate (PubChem CID 162921149) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
PubChem CID162921149
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namemethyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
SMILESCCCCCCCCCCCCCC[C@H](C(=O)OC)[C@H](CCCCCCCCC)OC(C)=O
InChIInChI=1S/C29H56O4/c1-5-7-9-11-13-14-15-16-17-19-20-22-24-27(29(31)32-4)28(33-26(3)30)25-23-21-18-12-10-8-6-2/h27-28H,5-25H2,1-4H3/t27-,28-/m0/s1
InChIKeyOFLAYDFSIORKCC-NSOVKSMOSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
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 (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
CID 11377189
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
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
methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
CID 87200683
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
3-hydroxyhexadecan-4-yl acetate
CID 59845354

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate (CID 162921149) is methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate is CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@H](CCCCCCCCC)OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate?
The InChIKey is OFLAYDFSIORKCC-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H56O4/c1-5-7-9-11-13-14-15-16-17-19-20-22-24-27(29(31)32-4)28(33-26(3)30)25-23-21-18-12-10-8-6-2/h27-28H,5-25H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate?
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate has a molecular weight of 468.76 g/mol, XLogP of 8.94, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate is sourced from PubChem (CID 162921149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).