1-cycloheptyl-1,4-dihydroxybutane-2,3-dione

C11H18O4 — CID 123320630

IUPAC1-cycloheptyl-1,4-dihydroxybutane-2,3-dione
SMILESO=C(CO)C(=O)C(O)C1CCCCCC1
InChIInChI=1S/C11H18O4/c12-7-9(13)11(15)10(14)8-5-3-1-2-4-6-8/h8,10,12,14H,1-7H2
InChIKeyNSIILKHMEJLSBQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.45
Rot. Bonds4

About 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione

1-cycloheptyl-1,4-dihydroxybutane-2,3-dione (PubChem CID 123320630) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione.

Molecular Properties

Compound Name1-cycloheptyl-1,4-dihydroxybutane-2,3-dione
PubChem CID123320630
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-cycloheptyl-1,4-dihydroxybutane-2,3-dione
SMILESO=C(CO)C(=O)C(O)C1CCCCCC1
InChIInChI=1S/C11H18O4/c12-7-9(13)11(15)10(14)8-5-3-1-2-4-6-8/h8,10,12,14H,1-7H2
InChIKeyNSIILKHMEJLSBQ-UHFFFAOYSA-N
XLogP0.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
2-cyclohexyl-2-hydroxyacetyl chloride
CID 87847920
(1R)-1-cyclohexylethane-1,2-diol
CID 11789331
1,4-dicyclohexyl-1-hydroxybutan-2-one
CID 114191974
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
1-cyclohexyl-1-hydroxy-3-propan-2-yloxypropan-2-one
CID 103457527
1-cyclohexyl-1-hydroxy-4-methylpent-4-en-2-one
CID 103457687
(2S)-2-cyclobutyl-2-hydroxyacetic acid
CID 118175739
2-cyclopentyl-2-hydroxyethaneperoxoic acid
CID 90238839
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
2-cyclobutyl-2-hydroxyacetamide
CID 69459333

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione?
The IUPAC name of 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione (CID 123320630) is 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione.
What is the SMILES notation for 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione?
The canonical SMILES for 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione is O=C(CO)C(=O)C(O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione?
The InChIKey is NSIILKHMEJLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-7-9(13)11(15)10(14)8-5-3-1-2-4-6-8/h8,10,12,14H,1-7H2.
What are the key properties of 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione?
1-cycloheptyl-1,4-dihydroxybutane-2,3-dione has a molecular weight of 214.26 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1,4-dihydroxybutane-2,3-dione is sourced from PubChem (CID 123320630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).