methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate

C18H30O3 — CID 90743784

IUPACmethyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate
SMILESCOCCCC(C)(C)CC=CC#CCCCCC(=O)OC
InChIInChI=1S/C18H30O3/c1-18(2,15-12-16-20-3)14-11-9-7-5-6-8-10-13-17(19)21-4/h9,11H,6,8,10,12-16H2,1-4H3
InChIKeyMABBRDFTYZQLQW-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.12
Rot. Bonds10

About methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate

methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate (PubChem CID 90743784) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate.

Molecular Properties

Compound Namemethyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate
PubChem CID90743784
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate
SMILESCOCCCC(C)(C)CC=CC#CCCCCC(=O)OC
InChIInChI=1S/C18H30O3/c1-18(2,15-12-16-20-3)14-11-9-7-5-6-8-10-13-17(19)21-4/h9,11H,6,8,10,12-16H2,1-4H3
InChIKeyMABBRDFTYZQLQW-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate?
The IUPAC name of methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate (CID 90743784) is methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate.
What is the SMILES notation for methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate?
The canonical SMILES for methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate is COCCCC(C)(C)CC=CC#CCCCCC(=O)OC.
What is the InChIKey of methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate?
The InChIKey is MABBRDFTYZQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-18(2,15-12-16-20-3)14-11-9-7-5-6-8-10-13-17(19)21-4/h9,11H,6,8,10,12-16H2,1-4H3.
What are the key properties of methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate?
methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate has a molecular weight of 294.44 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-methoxy-11,11-dimethyltetradec-8-en-6-ynoate is sourced from PubChem (CID 90743784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).