butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate

C13H19BrO4 — CID 173397031

IUPACbutan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCCC(C)OC(=O)C(Br)=CC1C(OC=O)C1(C)C
InChIInChI=1S/C13H19BrO4/c1-5-8(2)18-12(16)10(14)6-9-11(17-7-15)13(9,3)4/h6-9,11H,5H2,1-4H3
InChIKeyAHCSWCOGWJUQOB-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.80
Rot. Bonds6

About butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate

butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate (PubChem CID 173397031) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate
PubChem CID173397031
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Namebutan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCCC(C)OC(=O)C(Br)=CC1C(OC=O)C1(C)C
InChIInChI=1S/C13H19BrO4/c1-5-8(2)18-12(16)10(14)6-9-11(17-7-15)13(9,3)4/h6-9,11H,5H2,1-4H3
InChIKeyAHCSWCOGWJUQOB-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate?
The IUPAC name of butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate (CID 173397031) is butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate.
What is the SMILES notation for butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate?
The canonical SMILES for butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate is CCC(C)OC(=O)C(Br)=CC1C(OC=O)C1(C)C.
What is the InChIKey of butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate?
The InChIKey is AHCSWCOGWJUQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-5-8(2)18-12(16)10(14)6-9-11(17-7-15)13(9,3)4/h6-9,11H,5H2,1-4H3.
What are the key properties of butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate?
butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate has a molecular weight of 319.20 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-bromo-3-(3-formyloxy-2,2-dimethylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 173397031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).