methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate

C19H32O4 — CID 156679660

IUPACmethyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-5-7-10-13-16(20)19-17(23-19)14-11-8-6-9-12-15-18(21)22-2/h10,13,17,19H,3-9,11-12,14-15H2,1-2H3/b13-10-
InChIKeyCCYMNAPCRTXXJT-RAXLEYEMSA-N
MW324.46 g/mol
LogP4.36
Rot. Bonds14

About methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate

methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate (PubChem CID 156679660) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
PubChem CID156679660
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-5-7-10-13-16(20)19-17(23-19)14-11-8-6-9-12-15-18(21)22-2/h10,13,17,19H,3-9,11-12,14-15H2,1-2H3/b13-10-
InChIKeyCCYMNAPCRTXXJT-RAXLEYEMSA-N
XLogP4.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid
CID 156679767

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate (CID 156679660) is methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate is CCCCC/C=C\C(=O)C1OC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate?
The InChIKey is CCYMNAPCRTXXJT-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-7-10-13-16(20)19-17(23-19)14-11-8-6-9-12-15-18(21)22-2/h10,13,17,19H,3-9,11-12,14-15H2,1-2H3/b13-10-.
What are the key properties of methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate?
methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate has a molecular weight of 324.46 g/mol, XLogP of 4.36, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 156679660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).