tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate

C9H14Cl2O2 — CID 18379383

IUPACtert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCl)CCl
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)13-8(12)4-7(5-10)6-11/h4H,5-6H2,1-3H3
InChIKeyFWEZVVSMQIVMOF-UHFFFAOYSA-N
MW225.11 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate

tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate (PubChem CID 18379383) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
PubChem CID18379383
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Nametert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCl)CCl
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)13-8(12)4-7(5-10)6-11/h4H,5-6H2,1-3H3
InChIKeyFWEZVVSMQIVMOF-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-iodo-3-(4-iodobutyl)hept-2-enoate
CID 10390934
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl prop-2-enoate
CID 158231977
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
ethyl 3-(chloromethyl)-4-fluorobut-2-enoate
CID 54380076
tert-butyl 3-aminohex-2-enoate
CID 86021174
tert-butyl penta-2,3-dienoate
CID 102131924
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate?
The IUPAC name of tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate (CID 18379383) is tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate.
What is the SMILES notation for tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate?
The canonical SMILES for tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate is CC(C)(C)OC(=O)C=C(CCl)CCl.
What is the InChIKey of tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate?
The InChIKey is FWEZVVSMQIVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-9(2,3)13-8(12)4-7(5-10)6-11/h4H,5-6H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate?
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate has a molecular weight of 225.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate is sourced from PubChem (CID 18379383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).