methyl 2-methoxyhexadec-5-enoate

C18H34O3 — CID 568731

IUPACmethyl 2-methoxyhexadec-5-enoate
SMILESCCCCCCCCCCC=CCCC(OC)C(=O)OC
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyCTVWZQNQTIGFBN-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.04
Rot. Bonds14

About methyl 2-methoxyhexadec-5-enoate

methyl 2-methoxyhexadec-5-enoate (PubChem CID 568731) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is methyl 2-methoxyhexadec-5-enoate.

Molecular Properties

Compound Namemethyl 2-methoxyhexadec-5-enoate
PubChem CID568731
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namemethyl 2-methoxyhexadec-5-enoate
SMILESCCCCCCCCCCC=CCCC(OC)C(=O)OC
InChIInChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyCTVWZQNQTIGFBN-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methoxy-6Z-hexadecenoic acid
CID 5282314
Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate
CID 23684574
1-Meadoyl-2-meadoyl-3-meadoyl-glycerol
CID 131761816
2-Methoxy-5Z-hexadecenoic acid
CID 5282257
1-butoxypropan-2-yl (Z)-octadec-9-enoate
CID 6435864
1-Meadoyl-2-meadoyl-3-arachidonoyl-glycerol
CID 131761823
1-Meadoyl-2-meadoyl-3-osbondoyl-glycerol
CID 131761826
1-Meadoyl-2-meadoyl-3-eicosapentaenoyl-glycerol
CID 131761830
1-Meadoyl-2-meadoyl-3-docosahexaenoyl-glycerol
CID 131761832
1-Meadoyl-2-arachidonoyl-3-meadoyl-glycerol
CID 131761942
1-Meadoyl-2-arachidonoyl-3-arachidonoyl-glycerol
CID 131761949
1-Meadoyl-2-arachidonoyl-3-osbondoyl-glycerol
CID 131761952

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyhexadec-5-enoate?
The IUPAC name of methyl 2-methoxyhexadec-5-enoate (CID 568731) is methyl 2-methoxyhexadec-5-enoate.
What is the SMILES notation for methyl 2-methoxyhexadec-5-enoate?
The canonical SMILES for methyl 2-methoxyhexadec-5-enoate is CCCCCCCCCCC=CCCC(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxyhexadec-5-enoate?
The InChIKey is CTVWZQNQTIGFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h13-14,17H,4-12,15-16H2,1-3H3.
What are the key properties of methyl 2-methoxyhexadec-5-enoate?
methyl 2-methoxyhexadec-5-enoate has a molecular weight of 298.47 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyhexadec-5-enoate is sourced from PubChem (CID 568731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).