methyl (Z)-octadec-9-enoate;oxolane-2,5-dione

C23H40O5 — CID 175105186

IUPACmethyl (Z)-octadec-9-enoate;oxolane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.O=C1CCC(=O)O1
InChIInChI=1S/C19H36O2.C4H4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;5-3-1-2-4(6)7-3/h10-11H,3-9,12-18H2,1-2H3;1-2H2/b11-10-;
InChIKeyPEHNPKZBPCZAGL-GMFCBQQYSA-N
MW396.57 g/mol
LogP6.05
Rot. Bonds15

About methyl (Z)-octadec-9-enoate;oxolane-2,5-dione

methyl (Z)-octadec-9-enoate;oxolane-2,5-dione (PubChem CID 175105186) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl (Z)-octadec-9-enoate;oxolane-2,5-dione.

Molecular Properties

Compound Namemethyl (Z)-octadec-9-enoate;oxolane-2,5-dione
PubChem CID175105186
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl (Z)-octadec-9-enoate;oxolane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC.O=C1CCC(=O)O1
InChIInChI=1S/C19H36O2.C4H4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;5-3-1-2-4(6)7-3/h10-11H,3-9,12-18H2,1-2H3;1-2H2/b11-10-;
InChIKeyPEHNPKZBPCZAGL-GMFCBQQYSA-N
XLogP6.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-octadec-9-enoate;oxolane-2,5-dione?
The IUPAC name of methyl (Z)-octadec-9-enoate;oxolane-2,5-dione (CID 175105186) is methyl (Z)-octadec-9-enoate;oxolane-2,5-dione.
What is the SMILES notation for methyl (Z)-octadec-9-enoate;oxolane-2,5-dione?
The canonical SMILES for methyl (Z)-octadec-9-enoate;oxolane-2,5-dione is CCCCCCCC/C=C\CCCCCCCC(=O)OC.O=C1CCC(=O)O1.
What is the InChIKey of methyl (Z)-octadec-9-enoate;oxolane-2,5-dione?
The InChIKey is PEHNPKZBPCZAGL-GMFCBQQYSA-N. The full InChI is InChI=1S/C19H36O2.C4H4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;5-3-1-2-4(6)7-3/h10-11H,3-9,12-18H2,1-2H3;1-2H2/b11-10-;.
What are the key properties of methyl (Z)-octadec-9-enoate;oxolane-2,5-dione?
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione has a molecular weight of 396.57 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-octadec-9-enoate;oxolane-2,5-dione is sourced from PubChem (CID 175105186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).