[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate

C27H52O4 — CID 157122122

IUPAC[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(CCCC)(CCCCCCCCC)C(OCC)OCC
InChIInChI=1S/C27H52O4/c1-7-11-13-14-15-16-17-21-27(20-12-8-2,26(29-9-3)30-10-4)22-18-19-23-31-25(28)24(5)6/h26H,5,7-23H2,1-4,6H3
InChIKeyAIBZUVFRXXZJHT-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.99
Rot. Bonds22

About [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate

[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate (PubChem CID 157122122) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate
PubChem CID157122122
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(CCCC)(CCCCCCCCC)C(OCC)OCC
InChIInChI=1S/C27H52O4/c1-7-11-13-14-15-16-17-21-27(20-12-8-2,26(29-9-3)30-10-4)22-18-19-23-31-25(28)24(5)6/h26H,5,7-23H2,1-4,6H3
InChIKeyAIBZUVFRXXZJHT-UHFFFAOYSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.99
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate?
The IUPAC name of [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate (CID 157122122) is [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC(CCCC)(CCCCCCCCC)C(OCC)OCC.
What is the InChIKey of [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate?
The InChIKey is AIBZUVFRXXZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-7-11-13-14-15-16-17-21-27(20-12-8-2,26(29-9-3)30-10-4)22-18-19-23-31-25(28)24(5)6/h26H,5,7-23H2,1-4,6H3.
What are the key properties of [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate?
[5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate has a molecular weight of 440.71 g/mol, XLogP of 7.99, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-5-(diethoxymethyl)tetradecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157122122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).