[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate

C18H23NO3 — CID 172919962

IUPAC[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
SMILESO=C(O/N=C/C1=CCC(O)CC1)C12CC3CC4CC(C1)C42C3
InChIInChI=1S/C18H23NO3/c20-15-3-1-11(2-4-15)10-19-22-16(21)17-7-12-5-13-6-14(9-17)18(13,17)8-12/h1,10,12-15,20H,2-9H2/b19-10+
InChIKeyOZPGYPAFCKDHOF-VXLYETTFSA-N
MW301.39 g/mol
LogP2.81
Rot. Bonds3

About [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate

[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate (PubChem CID 172919962) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate.

Molecular Properties

Compound Name[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
PubChem CID172919962
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
SMILESO=C(O/N=C/C1=CCC(O)CC1)C12CC3CC4CC(C1)C42C3
InChIInChI=1S/C18H23NO3/c20-15-3-1-11(2-4-15)10-19-22-16(21)17-7-12-5-13-6-14(9-17)18(13,17)8-12/h1,10,12-15,20H,2-9H2/b19-10+
InChIKeyOZPGYPAFCKDHOF-VXLYETTFSA-N
XLogP2.81
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The IUPAC name of [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate (CID 172919962) is [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate.
What is the SMILES notation for [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The canonical SMILES for [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate is O=C(O/N=C/C1=CCC(O)CC1)C12CC3CC4CC(C1)C42C3.
What is the InChIKey of [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The InChIKey is OZPGYPAFCKDHOF-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23NO3/c20-15-3-1-11(2-4-15)10-19-22-16(21)17-7-12-5-13-6-14(9-17)18(13,17)8-12/h1,10,12-15,20H,2-9H2/b19-10+.
What are the key properties of [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
[(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hydroxycyclohexen-1-yl)methylideneamino] tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate is sourced from PubChem (CID 172919962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).