2-decyltetradecyl 2-methylprop-2-enoate

C28H54O2 — CID 22709332

IUPAC2-decyltetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H54O2/c1-5-7-9-11-13-15-16-18-20-22-24-27(25-30-28(29)26(3)4)23-21-19-17-14-12-10-8-6-2/h27H,3,5-25H2,1-2,4H3
InChIKeyTXTFQNBIGUTDSM-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.56
Rot. Bonds23

About 2-decyltetradecyl 2-methylprop-2-enoate

2-decyltetradecyl 2-methylprop-2-enoate (PubChem CID 22709332) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2-decyltetradecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-decyltetradecyl 2-methylprop-2-enoate
PubChem CID22709332
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name2-decyltetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H54O2/c1-5-7-9-11-13-15-16-18-20-22-24-27(25-30-28(29)26(3)4)23-21-19-17-14-12-10-8-6-2/h27H,3,5-25H2,1-2,4H3
InChIKeyTXTFQNBIGUTDSM-UHFFFAOYSA-N
XLogP9.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-decyltetradecyl 2-methylprop-2-enoate?
The IUPAC name of 2-decyltetradecyl 2-methylprop-2-enoate (CID 22709332) is 2-decyltetradecyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-decyltetradecyl 2-methylprop-2-enoate?
The canonical SMILES for 2-decyltetradecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 2-decyltetradecyl 2-methylprop-2-enoate?
The InChIKey is TXTFQNBIGUTDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-5-7-9-11-13-15-16-18-20-22-24-27(25-30-28(29)26(3)4)23-21-19-17-14-12-10-8-6-2/h27H,3,5-25H2,1-2,4H3.
What are the key properties of 2-decyltetradecyl 2-methylprop-2-enoate?
2-decyltetradecyl 2-methylprop-2-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.56, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 2-methylprop-2-enoate is sourced from PubChem (CID 22709332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).