methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate

C21H32O4 — CID 134977491

IUPACmethyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
SMILESCCCCCCCCC#CC#C[C@@H](CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-12-13-16-20(25-19(2)22)17-14-15-18-21(23)24-3/h20H,4-10,14-15,17-18H2,1-3H3/t20-/m0/s1
InChIKeyJMDVSMZEMXBMRM-FQEVSTJZSA-N
MW348.48 g/mol
LogP4.41
Rot. Bonds12

About methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate

methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate (PubChem CID 134977491) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate.

Molecular Properties

Compound Namemethyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
PubChem CID134977491
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (6R)-6-acetyloxyoctadeca-7,9-diynoate
SMILESCCCCCCCCC#CC#C[C@@H](CCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-12-13-16-20(25-19(2)22)17-14-15-18-21(23)24-3/h20H,4-10,14-15,17-18H2,1-3H3/t20-/m0/s1
InChIKeyJMDVSMZEMXBMRM-FQEVSTJZSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl octadec-9-ynoate
CID 534587
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate
CID 22796979
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
[(6R)-16-(methoxymethoxy)hexadec-7-yn-6-yl] acetate
CID 11186868
methyl 8-oxooctadec-9-ynoate
CID 71332554
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate?
The IUPAC name of methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate (CID 134977491) is methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate.
What is the SMILES notation for methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate?
The canonical SMILES for methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate is CCCCCCCCC#CC#C[C@@H](CCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate?
The InChIKey is JMDVSMZEMXBMRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-12-13-16-20(25-19(2)22)17-14-15-18-21(23)24-3/h20H,4-10,14-15,17-18H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate?
methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate has a molecular weight of 348.48 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-acetyloxyoctadeca-7,9-diynoate is sourced from PubChem (CID 134977491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).