methyl (E)-6-oxopentadec-2-enoate

C16H28O3 — CID 102572646

IUPACmethyl (E)-6-oxopentadec-2-enoate
SMILESCCCCCCCCCC(=O)CC/C=C/C(=O)OC
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19-2/h11,14H,3-10,12-13H2,1-2H3/b14-11+
InChIKeyYUYWZRCKUDDRQL-SDNWHVSQSA-N
MW268.40 g/mol
LogP4.21
Rot. Bonds12

About methyl (E)-6-oxopentadec-2-enoate

methyl (E)-6-oxopentadec-2-enoate (PubChem CID 102572646) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl (E)-6-oxopentadec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxopentadec-2-enoate
PubChem CID102572646
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl (E)-6-oxopentadec-2-enoate
SMILESCCCCCCCCCC(=O)CC/C=C/C(=O)OC
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19-2/h11,14H,3-10,12-13H2,1-2H3/b14-11+
InChIKeyYUYWZRCKUDDRQL-SDNWHVSQSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-oxopentadec-2-enoate?
The IUPAC name of methyl (E)-6-oxopentadec-2-enoate (CID 102572646) is methyl (E)-6-oxopentadec-2-enoate.
What is the SMILES notation for methyl (E)-6-oxopentadec-2-enoate?
The canonical SMILES for methyl (E)-6-oxopentadec-2-enoate is CCCCCCCCCC(=O)CC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-6-oxopentadec-2-enoate?
The InChIKey is YUYWZRCKUDDRQL-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19-2/h11,14H,3-10,12-13H2,1-2H3/b14-11+.
What are the key properties of methyl (E)-6-oxopentadec-2-enoate?
methyl (E)-6-oxopentadec-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxopentadec-2-enoate is sourced from PubChem (CID 102572646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).