butyl 3-butoxyprop-2-enoate

C11H20O3 — CID 54529096

IUPACbutyl 3-butoxyprop-2-enoate
SMILESCCCCOC=CC(=O)OCCCC
InChIInChI=1S/C11H20O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyYVFHEHFZLIIYME-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.66
Rot. Bonds8

About butyl 3-butoxyprop-2-enoate

butyl 3-butoxyprop-2-enoate (PubChem CID 54529096) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 3-butoxyprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-butoxyprop-2-enoate
PubChem CID54529096
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutyl 3-butoxyprop-2-enoate
SMILESCCCCOC=CC(=O)OCCCC
InChIInChI=1S/C11H20O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyYVFHEHFZLIIYME-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 57489595
CID 57489595
3-butoxyprop-2-enamide
CID 54167422
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
(E)-3-butoxyprop-2-enoyl chloride
CID 18183470
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of butyl 3-butoxyprop-2-enoate?
The IUPAC name of butyl 3-butoxyprop-2-enoate (CID 54529096) is butyl 3-butoxyprop-2-enoate.
What is the SMILES notation for butyl 3-butoxyprop-2-enoate?
The canonical SMILES for butyl 3-butoxyprop-2-enoate is CCCCOC=CC(=O)OCCCC.
What is the InChIKey of butyl 3-butoxyprop-2-enoate?
The InChIKey is YVFHEHFZLIIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of butyl 3-butoxyprop-2-enoate?
butyl 3-butoxyprop-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butoxyprop-2-enoate is sourced from PubChem (CID 54529096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).