methyl (6Z)-6-(acetyloxymethylidene)nonanoate

C13H22O4 — CID 146205149

IUPACmethyl (6Z)-6-(acetyloxymethylidene)nonanoate
SMILESCCC/C(=C/OC(C)=O)CCCCC(=O)OC
InChIInChI=1S/C13H22O4/c1-4-7-12(10-17-11(2)14)8-5-6-9-13(15)16-3/h10H,4-9H2,1-3H3/b12-10-
InChIKeyMZYXRRJUQIQWES-BENRWUELSA-N
MW242.31 g/mol
LogP2.97
Rot. Bonds8

About methyl (6Z)-6-(acetyloxymethylidene)nonanoate

methyl (6Z)-6-(acetyloxymethylidene)nonanoate (PubChem CID 146205149) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (6Z)-6-(acetyloxymethylidene)nonanoate.

Molecular Properties

Compound Namemethyl (6Z)-6-(acetyloxymethylidene)nonanoate
PubChem CID146205149
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (6Z)-6-(acetyloxymethylidene)nonanoate
SMILESCCC/C(=C/OC(C)=O)CCCCC(=O)OC
InChIInChI=1S/C13H22O4/c1-4-7-12(10-17-11(2)14)8-5-6-9-13(15)16-3/h10H,4-9H2,1-3H3/b12-10-
InChIKeyMZYXRRJUQIQWES-BENRWUELSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 159528754
CID 159528754
acetic acid;methyl hexanoate
CID 174781509
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
heptan-2-one;methyl hexanoate
CID 154942909
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl (6Z)-6-(acetyloxymethylidene)nonanoate?
The IUPAC name of methyl (6Z)-6-(acetyloxymethylidene)nonanoate (CID 146205149) is methyl (6Z)-6-(acetyloxymethylidene)nonanoate.
What is the SMILES notation for methyl (6Z)-6-(acetyloxymethylidene)nonanoate?
The canonical SMILES for methyl (6Z)-6-(acetyloxymethylidene)nonanoate is CCC/C(=C/OC(C)=O)CCCCC(=O)OC.
What is the InChIKey of methyl (6Z)-6-(acetyloxymethylidene)nonanoate?
The InChIKey is MZYXRRJUQIQWES-BENRWUELSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-7-12(10-17-11(2)14)8-5-6-9-13(15)16-3/h10H,4-9H2,1-3H3/b12-10-.
What are the key properties of methyl (6Z)-6-(acetyloxymethylidene)nonanoate?
methyl (6Z)-6-(acetyloxymethylidene)nonanoate has a molecular weight of 242.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z)-6-(acetyloxymethylidene)nonanoate is sourced from PubChem (CID 146205149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).