3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate

C24H45BrO2 — CID 141440085

IUPAC3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCCCCCCCCCC)C(C)(C)Br
InChIInChI=1S/C24H45BrO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24(4,5)25)19-20-27-23(26)21(2)3/h22H,2,6-20H2,1,3-5H3
InChIKeyLQGYNMSBFOOOGZ-UHFFFAOYSA-N
MW445.53 g/mol
LogP8.38
Rot. Bonds18

About 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate

3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate (PubChem CID 141440085) has the molecular formula C24H45BrO2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
PubChem CID141440085
Molecular FormulaC24H45BrO2
Molecular Weight445.53 g/mol
Exact Mass444.26
IUPAC Name3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCCCCCCCCCC)C(C)(C)Br
InChIInChI=1S/C24H45BrO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24(4,5)25)19-20-27-23(26)21(2)3/h22H,2,6-20H2,1,3-5H3
InChIKeyLQGYNMSBFOOOGZ-UHFFFAOYSA-N
XLogP8.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyldodecyl 2-methylprop-2-enoate
CID 151688147
4-(3-ethylpentan-3-yl)dodecyl 2-methylprop-2-enoate
CID 151684910
3-(2-bromopropan-2-yl)nonyl prop-2-enoate
CID 141132914
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(1,1-dipropoxyethyl)decyl 2-methylprop-2-enoate
CID 150853964
2-(2-methoxypropan-2-yl)decyl 2-methylprop-2-enoate
CID 150627541
4-(2-silyloxypropan-2-yl)octyl 2-methylprop-2-enoate
CID 173068945
2-(tripropoxymethyl)decyl 2-methylprop-2-enoate
CID 151527523
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate (CID 141440085) is 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCCCCCCCCCCCCC)C(C)(C)Br.
What is the InChIKey of 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate?
The InChIKey is LQGYNMSBFOOOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45BrO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24(4,5)25)19-20-27-23(26)21(2)3/h22H,2,6-20H2,1,3-5H3.
What are the key properties of 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate?
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate has a molecular weight of 445.53 g/mol, XLogP of 8.38, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 141440085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).