benzyl (E)-3-chlorobut-2-enoate

C11H11ClO2 — CID 122382753

IUPACbenzyl (E)-3-chlorobut-2-enoate
SMILESC/C(Cl)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7+
InChIKeyQQDTUIJKNQJOSR-VQHVLOKHSA-N
MW210.66 g/mol
LogP2.87
Rot. Bonds3

About benzyl (E)-3-chlorobut-2-enoate

benzyl (E)-3-chlorobut-2-enoate (PubChem CID 122382753) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is benzyl (E)-3-chlorobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-chlorobut-2-enoate
PubChem CID122382753
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Namebenzyl (E)-3-chlorobut-2-enoate
SMILESC/C(Cl)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7+
InChIKeyQQDTUIJKNQJOSR-VQHVLOKHSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl acetate
CID 8785
benzyl carbonochloridate
CID 10387
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl (E)-but-2-enoate
CID 5356259

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-chlorobut-2-enoate?
The IUPAC name of benzyl (E)-3-chlorobut-2-enoate (CID 122382753) is benzyl (E)-3-chlorobut-2-enoate.
What is the SMILES notation for benzyl (E)-3-chlorobut-2-enoate?
The canonical SMILES for benzyl (E)-3-chlorobut-2-enoate is C/C(Cl)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-chlorobut-2-enoate?
The InChIKey is QQDTUIJKNQJOSR-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b9-7+.
What are the key properties of benzyl (E)-3-chlorobut-2-enoate?
benzyl (E)-3-chlorobut-2-enoate has a molecular weight of 210.66 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-chlorobut-2-enoate is sourced from PubChem (CID 122382753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).