3-chloro-4-pentylcyclobut-3-ene-1,2-dione

C9H11ClO2 — CID 88506300

IUPAC3-chloro-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(Cl)c(=O)c1=O
InChIInChI=1S/C9H11ClO2/c1-2-3-4-5-6-7(10)9(12)8(6)11/h2-5H2,1H3
InChIKeyOOCFFBUFFZQDTQ-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.67
Rot. Bonds4

About 3-chloro-4-pentylcyclobut-3-ene-1,2-dione

3-chloro-4-pentylcyclobut-3-ene-1,2-dione (PubChem CID 88506300) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-chloro-4-pentylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4-pentylcyclobut-3-ene-1,2-dione
PubChem CID88506300
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name3-chloro-4-pentylcyclobut-3-ene-1,2-dione
SMILESCCCCCc1c(Cl)c(=O)c1=O
InChIInChI=1S/C9H11ClO2/c1-2-3-4-5-6-7(10)9(12)8(6)11/h2-5H2,1H3
InChIKeyOOCFFBUFFZQDTQ-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
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2-butyl-3-hydroxycycloprop-2-en-1-one
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3-amino-5-heptyl-1-hydroxy-2,6-dimethylpyridin-4-one
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4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
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2-methyl-4,5,6-tripentylpyrimidine
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4-butyl-2,3,5,6-tetrachloropyridine
CID 71357980
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CID 174497632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-chloro-4-pentylcyclobut-3-ene-1,2-dione (CID 88506300) is 3-chloro-4-pentylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-chloro-4-pentylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-chloro-4-pentylcyclobut-3-ene-1,2-dione is CCCCCc1c(Cl)c(=O)c1=O.
What is the InChIKey of 3-chloro-4-pentylcyclobut-3-ene-1,2-dione?
The InChIKey is OOCFFBUFFZQDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-2-3-4-5-6-7(10)9(12)8(6)11/h2-5H2,1H3.
What are the key properties of 3-chloro-4-pentylcyclobut-3-ene-1,2-dione?
3-chloro-4-pentylcyclobut-3-ene-1,2-dione has a molecular weight of 186.64 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88506300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).