methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate

C12H18O6 — CID 13350464

IUPACmethyl 7-methoxycarbonyloxy-3-oxonon-8-enoate
SMILESC=CC(CCCC(=O)CC(=O)OC)OC(=O)OC
InChIInChI=1S/C12H18O6/c1-4-10(18-12(15)17-3)7-5-6-9(13)8-11(14)16-2/h4,10H,1,5-8H2,2-3H3
InChIKeyXAJMJMWMLHOSBD-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.63
Rot. Bonds8

About methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate

methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate (PubChem CID 13350464) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate.

Molecular Properties

Compound Namemethyl 7-methoxycarbonyloxy-3-oxonon-8-enoate
PubChem CID13350464
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl 7-methoxycarbonyloxy-3-oxonon-8-enoate
SMILESC=CC(CCCC(=O)CC(=O)OC)OC(=O)OC
InChIInChI=1S/C12H18O6/c1-4-10(18-12(15)17-3)7-5-6-9(13)8-11(14)16-2/h4,10H,1,5-8H2,2-3H3
InChIKeyXAJMJMWMLHOSBD-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
CID 12827974
10-Ethoxycarbonyloxydodec-11-enoic acid
CID 135040839
10-Undecenoic acid, 9-(3-oxooctanoyloxy)-, methyl ester
CID 560014
Ethyl 7-(methoxymethoxy)-3-oxonon-8-enoate
CID 118179619
Prop-2-enoxymethyl 2-methylidene-3-oxohexadecanoate
CID 140574435
methyl 5-[(4S,5S)-4,5-bis(ethenyl)-2-methyl-1,3-dioxolan-2-yl]-3-oxopentanoate
CID 10849485
[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate
CID 10921757
prop-2-enyl (E)-9-ethoxycarbonyloxy-3-oxonon-7-enoate
CID 13139220
methyl (7R)-7-methoxycarbonyloxy-3-oxonon-8-enoate
CID 13350465
Prop-2-EN-1-YL 9-[(ethoxycarbonyl)oxy]-3-oxonon-7-enoate
CID 71317778
8-Ethenyloxocane-2,4-dione
CID 101994845
Methyl 9-methoxycarbonyloxyundec-10-enoate
CID 132916817

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate?
The IUPAC name of methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate (CID 13350464) is methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate.
What is the SMILES notation for methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate?
The canonical SMILES for methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate is C=CC(CCCC(=O)CC(=O)OC)OC(=O)OC.
What is the InChIKey of methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate?
The InChIKey is XAJMJMWMLHOSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-10(18-12(15)17-3)7-5-6-9(13)8-11(14)16-2/h4,10H,1,5-8H2,2-3H3.
What are the key properties of methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate?
methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate has a molecular weight of 258.27 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxycarbonyloxy-3-oxonon-8-enoate is sourced from PubChem (CID 13350464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).