4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate

C21H40O3 — CID 150043566

IUPAC4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)(CCCCCCCC)C(C)(C)OCC
InChIInChI=1S/C21H40O3/c1-8-11-12-13-14-15-17-21(16-9-2,20(6,7)23-10-3)24-19(22)18(4)5/h4,8-17H2,1-3,5-7H3
InChIKeyDJUKRMRWFRSOCN-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.21
Rot. Bonds14

About 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate

4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate (PubChem CID 150043566) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate
PubChem CID150043566
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)(CCCCCCCC)C(C)(C)OCC
InChIInChI=1S/C21H40O3/c1-8-11-12-13-14-15-17-21(16-9-2,20(6,7)23-10-3)24-19(22)18(4)5/h4,8-17H2,1-3,5-7H3
InChIKeyDJUKRMRWFRSOCN-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
ethyl 2-methylprop-2-enoate;2-methylheptadecan-2-amine;hydrobromide
CID 173017704
[4-propyl-4-(triethoxymethyl)dodecyl] 2-methylprop-2-enoate
CID 151585402
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
(1-amino-2-methyl-1-oxohexan-2-yl) 2-methylprop-2-enoate
CID 174478502

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate?
The IUPAC name of 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate (CID 150043566) is 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)(CCCCCCCC)C(C)(C)OCC.
What is the InChIKey of 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate?
The InChIKey is DJUKRMRWFRSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-8-11-12-13-14-15-17-21(16-9-2,20(6,7)23-10-3)24-19(22)18(4)5/h4,8-17H2,1-3,5-7H3.
What are the key properties of 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate?
4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate has a molecular weight of 340.55 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxypropan-2-yl)dodecan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 150043566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).