butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate

C9H14Cl2O3 — CID 19068503

IUPACbutyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate
SMILESCCCCOC(=O)C(C=C(Cl)Cl)CO
InChIInChI=1S/C9H14Cl2O3/c1-2-3-4-14-9(13)7(6-12)5-8(10)11/h5,7,12H,2-4,6H2,1H3
InChIKeyVTVMWNBIYBBZGD-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.26
Rot. Bonds6

About butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate

butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate (PubChem CID 19068503) has the molecular formula C9H14Cl2O3 and a molecular weight of 241.11 g/mol. Its IUPAC name is butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate.

Molecular Properties

Compound Namebutyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate
PubChem CID19068503
Molecular FormulaC9H14Cl2O3
Molecular Weight241.11 g/mol
Exact Mass240.03
IUPAC Namebutyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate
SMILESCCCCOC(=O)C(C=C(Cl)Cl)CO
InChIInChI=1S/C9H14Cl2O3/c1-2-3-4-14-9(13)7(6-12)5-8(10)11/h5,7,12H,2-4,6H2,1H3
InChIKeyVTVMWNBIYBBZGD-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl acetate;2-methylpropan-1-ol
CID 118093159
2-butoxycarbonylbut-3-enoic acid
CID 150960339
dipentyl 2,3-dichlorobutanedioate
CID 87640918
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
butyl 2-butylhexanoate;stannane
CID 172996715
butyl 3-amino-4-hydroxybutanoate
CID 87601141
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
heptyl 2-amino-3-hydroxypropanoate
CID 14657672

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate?
The IUPAC name of butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate (CID 19068503) is butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate.
What is the SMILES notation for butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate?
The canonical SMILES for butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate is CCCCOC(=O)C(C=C(Cl)Cl)CO.
What is the InChIKey of butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate?
The InChIKey is VTVMWNBIYBBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O3/c1-2-3-4-14-9(13)7(6-12)5-8(10)11/h5,7,12H,2-4,6H2,1H3.
What are the key properties of butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate?
butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate has a molecular weight of 241.11 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate is sourced from PubChem (CID 19068503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).