methyl 3-acetyloxy-2-dodecyloctadec-11-enoate

C33H62O4 — CID 163036755

IUPACmethyl 3-acetyloxy-2-dodecyloctadec-11-enoate
SMILESCCCCCCC=CCCCCCCCC(OC(C)=O)C(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H62O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32(37-30(3)34)31(33(35)36-4)28-26-24-22-20-16-14-12-10-8-6-2/h15,17,31-32H,5-14,16,18-29H2,1-4H3
InChIKeyOCGBABGFLYZYOL-UHFFFAOYSA-N
MW522.86 g/mol
LogP10.28
Rot. Bonds27

About methyl 3-acetyloxy-2-dodecyloctadec-11-enoate

methyl 3-acetyloxy-2-dodecyloctadec-11-enoate (PubChem CID 163036755) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-dodecyloctadec-11-enoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-dodecyloctadec-11-enoate
PubChem CID163036755
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Namemethyl 3-acetyloxy-2-dodecyloctadec-11-enoate
SMILESCCCCCCC=CCCCCCCCC(OC(C)=O)C(CCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C33H62O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32(37-30(3)34)31(33(35)36-4)28-26-24-22-20-16-14-12-10-8-6-2/h15,17,31-32H,5-14,16,18-29H2,1-4H3
InChIKeyOCGBABGFLYZYOL-UHFFFAOYSA-N
XLogP10.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.28
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 (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
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
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
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 3-acetyloxy-2-dodecyloctadec-11-enoate?
The IUPAC name of methyl 3-acetyloxy-2-dodecyloctadec-11-enoate (CID 163036755) is methyl 3-acetyloxy-2-dodecyloctadec-11-enoate.
What is the SMILES notation for methyl 3-acetyloxy-2-dodecyloctadec-11-enoate?
The canonical SMILES for methyl 3-acetyloxy-2-dodecyloctadec-11-enoate is CCCCCCC=CCCCCCCCC(OC(C)=O)C(CCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 3-acetyloxy-2-dodecyloctadec-11-enoate?
The InChIKey is OCGBABGFLYZYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-32(37-30(3)34)31(33(35)36-4)28-26-24-22-20-16-14-12-10-8-6-2/h15,17,31-32H,5-14,16,18-29H2,1-4H3.
What are the key properties of methyl 3-acetyloxy-2-dodecyloctadec-11-enoate?
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate has a molecular weight of 522.86 g/mol, XLogP of 10.28, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-dodecyloctadec-11-enoate is sourced from PubChem (CID 163036755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).