6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid

C17H23NO4 — CID 90831468

IUPAC6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2)c1O
InChIInChI=1S/C17H23NO4/c19-13(20)7-2-1-3-10-18-16(21)14(11-5-4-6-11)15(17(18)22)12-8-9-12/h4-5,11-12,21-22H,1-3,6-10H2,(H,19,20)
InChIKeyMIXWCJIBYXLLCJ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.47
Rot. Bonds8

About 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid

6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid (PubChem CID 90831468) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
PubChem CID90831468
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2)c1O
InChIInChI=1S/C17H23NO4/c19-13(20)7-2-1-3-10-18-16(21)14(11-5-4-6-11)15(17(18)22)12-8-9-12/h4-5,11-12,21-22H,1-3,6-10H2,(H,19,20)
InChIKeyMIXWCJIBYXLLCJ-UHFFFAOYSA-N
XLogP3.47
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 90955466
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54188885
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54188886

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The IUPAC name of 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid (CID 90831468) is 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid is O=C(O)CCCCCn1c(O)c(C2C=CC2)c(C2CC2)c1O.
What is the InChIKey of 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
The InChIKey is MIXWCJIBYXLLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c19-13(20)7-2-1-3-10-18-16(21)14(11-5-4-6-11)15(17(18)22)12-8-9-12/h4-5,11-12,21-22H,1-3,6-10H2,(H,19,20).
What are the key properties of 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid?
6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 90831468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).