1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one

C8H11ClO2 — CID 139423654

IUPAC1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one
SMILESC=C(C(=O)CCl)C1CC(O)C1
InChIInChI=1S/C8H11ClO2/c1-5(8(11)4-9)6-2-7(10)3-6/h6-7,10H,1-4H2
InChIKeyFEDQPZJCAWOIDG-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.12
Rot. Bonds3

About 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one

1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one (PubChem CID 139423654) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one.

Molecular Properties

Compound Name1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one
PubChem CID139423654
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one
SMILESC=C(C(=O)CCl)C1CC(O)C1
InChIInChI=1S/C8H11ClO2/c1-5(8(11)4-9)6-2-7(10)3-6/h6-7,10H,1-4H2
InChIKeyFEDQPZJCAWOIDG-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.12
H-Bond Donors ≤ 51
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

1,5-dichloro-3-methylidenepentane-2,4-dione
CID 20515761
sodium 3-hydroxycyclobutane-1-carboxylate
CID 146154009
3-(1-hydroxyethenyl)cyclobutan-1-ol
CID 159258754
2-chloro-1-[(1R,2R)-2-(2-chloroacetyl)cyclobutyl]ethanone
CID 118495999
3,5-dihydroxycyclohexane-1-carboxamide
CID 117046519
1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
3-chloro-1-(oxan-4-yl)propane-1,2-dione
CID 116822702
5-chlorocyclohexane-1,3-diol
CID 143560597
3-chloro-2-oxopropanoate
CID 51409882
cyclobutane-1,3-diol
CID 175518786
prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 167722616
2-chloroacetyl chloride;silane
CID 174549758

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one?
The IUPAC name of 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one (CID 139423654) is 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one.
What is the SMILES notation for 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one?
The canonical SMILES for 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one is C=C(C(=O)CCl)C1CC(O)C1.
What is the InChIKey of 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one?
The InChIKey is FEDQPZJCAWOIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5(8(11)4-9)6-2-7(10)3-6/h6-7,10H,1-4H2.
What are the key properties of 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one?
1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one has a molecular weight of 174.63 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-hydroxycyclobutyl)but-3-en-2-one is sourced from PubChem (CID 139423654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).