methyl octadec-7-enoate

C19H36O2 — CID 543314

IUPACmethyl octadec-7-enoate
SMILESCCCCCCCCCCC=CCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3
InChIKeyXMONTNNUOWTMGE-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About methyl octadec-7-enoate

methyl octadec-7-enoate (PubChem CID 543314) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is methyl octadec-7-enoate.

Molecular Properties

Compound Namemethyl octadec-7-enoate
PubChem CID543314
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namemethyl octadec-7-enoate
SMILESCCCCCCCCCCC=CCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3
InChIKeyXMONTNNUOWTMGE-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-dotriacont-15-enoate
CID 100966062
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
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of methyl octadec-7-enoate?
The IUPAC name of methyl octadec-7-enoate (CID 543314) is methyl octadec-7-enoate.
What is the SMILES notation for methyl octadec-7-enoate?
The canonical SMILES for methyl octadec-7-enoate is CCCCCCCCCCC=CCCCCCC(=O)OC.
What is the InChIKey of methyl octadec-7-enoate?
The InChIKey is XMONTNNUOWTMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3.
What are the key properties of methyl octadec-7-enoate?
methyl octadec-7-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-7-enoate is sourced from PubChem (CID 543314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).