methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate

C37H70O4 — CID 162960576

IUPACmethyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C37H70O4/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35(37(39)40-4)36(41-34(3)38)33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,35-36H,5-18,20,22-33H2,1-4H3/b21-19-/t35-,36+/m1/s1
InChIKeyXAQWGDTUZHPXRA-JFEPXBIHSA-N
MW578.96 g/mol
LogP11.84
Rot. Bonds31

About methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate

methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate (PubChem CID 162960576) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
PubChem CID162960576
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Namemethyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C37H70O4/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35(37(39)40-4)36(41-34(3)38)33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,35-36H,5-18,20,22-33H2,1-4H3/b21-19-/t35-,36+/m1/s1
InChIKeyXAQWGDTUZHPXRA-JFEPXBIHSA-N
XLogP11.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
CID 11377189
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
2-aminododec-8-en-3-yl acetate
CID 163107769
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate?
The IUPAC name of methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate (CID 162960576) is methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate.
What is the SMILES notation for methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate?
The canonical SMILES for methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate is CCCCCCCC/C=C\CCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate?
The InChIKey is XAQWGDTUZHPXRA-JFEPXBIHSA-N. The full InChI is InChI=1S/C37H70O4/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35(37(39)40-4)36(41-34(3)38)33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,35-36H,5-18,20,22-33H2,1-4H3/b21-19-/t35-,36+/m1/s1.
What are the key properties of methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate?
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate has a molecular weight of 578.96 g/mol, XLogP of 11.84, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate is sourced from PubChem (CID 162960576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).