4-tert-butyldodecyl 2-methylprop-2-enoate

C20H38O2 — CID 151688147

IUPAC4-tert-butyldodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C20H38O2/c1-7-8-9-10-11-12-14-18(20(4,5)6)15-13-16-22-19(21)17(2)3/h18H,2,7-16H2,1,3-6H3
InChIKeyRBZFMECVRQFAFI-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.30
Rot. Bonds12

About 4-tert-butyldodecyl 2-methylprop-2-enoate

4-tert-butyldodecyl 2-methylprop-2-enoate (PubChem CID 151688147) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4-tert-butyldodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-tert-butyldodecyl 2-methylprop-2-enoate
PubChem CID151688147
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4-tert-butyldodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C20H38O2/c1-7-8-9-10-11-12-14-18(20(4,5)6)15-13-16-22-19(21)17(2)3/h18H,2,7-16H2,1,3-6H3
InChIKeyRBZFMECVRQFAFI-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.30
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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Related Compounds

4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
CID 151684910
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
CID 141440085
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
4-(2-silyloxypropan-2-yl)octyl 2-methylprop-2-enoate
CID 173068945
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyldodecyl 2-methylprop-2-enoate?
The IUPAC name of 4-tert-butyldodecyl 2-methylprop-2-enoate (CID 151688147) is 4-tert-butyldodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-tert-butyldodecyl 2-methylprop-2-enoate?
The canonical SMILES for 4-tert-butyldodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(CCCCCCCC)C(C)(C)C.
What is the InChIKey of 4-tert-butyldodecyl 2-methylprop-2-enoate?
The InChIKey is RBZFMECVRQFAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-7-8-9-10-11-12-14-18(20(4,5)6)15-13-16-22-19(21)17(2)3/h18H,2,7-16H2,1,3-6H3.
What are the key properties of 4-tert-butyldodecyl 2-methylprop-2-enoate?
4-tert-butyldodecyl 2-methylprop-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyldodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 151688147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).