methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate

C19H38O4 — CID 19746851

IUPACmethyl 14,14-dimethoxy-13,13-dimethyltetradecanoate
SMILESCOC(=O)CCCCCCCCCCCC(C)(C)C(OC)OC
InChIInChI=1S/C19H38O4/c1-19(2,18(22-4)23-5)16-14-12-10-8-6-7-9-11-13-15-17(20)21-3/h18H,6-16H2,1-5H3
InChIKeyUPNXLDDRXRDCEG-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.10
Rot. Bonds15

About methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate

methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate (PubChem CID 19746851) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate.

Molecular Properties

Compound Namemethyl 14,14-dimethoxy-13,13-dimethyltetradecanoate
PubChem CID19746851
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl 14,14-dimethoxy-13,13-dimethyltetradecanoate
SMILESCOC(=O)CCCCCCCCCCCC(C)(C)C(OC)OC
InChIInChI=1S/C19H38O4/c1-19(2,18(22-4)23-5)16-14-12-10-8-6-7-9-11-13-15-17(20)21-3/h18H,6-16H2,1-5H3
InChIKeyUPNXLDDRXRDCEG-UHFFFAOYSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate?
The IUPAC name of methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate (CID 19746851) is methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate.
What is the SMILES notation for methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate?
The canonical SMILES for methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate is COC(=O)CCCCCCCCCCCC(C)(C)C(OC)OC.
What is the InChIKey of methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate?
The InChIKey is UPNXLDDRXRDCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-19(2,18(22-4)23-5)16-14-12-10-8-6-7-9-11-13-15-17(20)21-3/h18H,6-16H2,1-5H3.
What are the key properties of methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate?
methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate has a molecular weight of 330.51 g/mol, XLogP of 5.10, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14,14-dimethoxy-13,13-dimethyltetradecanoate is sourced from PubChem (CID 19746851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).