2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one

C13H18O3 — CID 150978416

IUPAC2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=C(O)C1=C(O)CCCC1
InChIInChI=1S/C13H18O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h14,16H,1-8H2
InChIKeyTYESBQFNTDGWNB-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.33
Rot. Bonds1

About 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one

2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one (PubChem CID 150978416) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one
PubChem CID150978416
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=C(O)C1=C(O)CCCC1
InChIInChI=1S/C13H18O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h14,16H,1-8H2
InChIKeyTYESBQFNTDGWNB-UHFFFAOYSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one (CID 150978416) is 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one is O=C1CCCCC1=C(O)C1=C(O)CCCC1.
What is the InChIKey of 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one?
The InChIKey is TYESBQFNTDGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h14,16H,1-8H2.
What are the key properties of 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one?
2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one has a molecular weight of 222.28 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-hydroxycyclohexen-1-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 150978416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).