2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one

C20H31NO4 — CID 167763431

IUPAC2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one
SMILESO=C1CC2(CCCCC2)CC(O)=C1/C=N/CCCOCC1CCCO1
InChIInChI=1S/C20H31NO4/c22-18-12-20(7-2-1-3-8-20)13-19(23)17(18)14-21-9-5-10-24-15-16-6-4-11-25-16/h14,16,22H,1-13,15H2/b21-14+
InChIKeyWEDSYVOGJOIPJW-KGENOOAVSA-N
MW349.47 g/mol
LogP3.77
Rot. Bonds7

About 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one

2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one (PubChem CID 167763431) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one
PubChem CID167763431
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one
SMILESO=C1CC2(CCCCC2)CC(O)=C1/C=N/CCCOCC1CCCO1
InChIInChI=1S/C20H31NO4/c22-18-12-20(7-2-1-3-8-20)13-19(23)17(18)14-21-9-5-10-24-15-16-6-4-11-25-16/h14,16,22H,1-13,15H2/b21-14+
InChIKeyWEDSYVOGJOIPJW-KGENOOAVSA-N
XLogP3.77
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one (CID 167763431) is 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one is O=C1CC2(CCCCC2)CC(O)=C1/C=N/CCCOCC1CCCO1.
What is the InChIKey of 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one?
The InChIKey is WEDSYVOGJOIPJW-KGENOOAVSA-N. The full InChI is InChI=1S/C20H31NO4/c22-18-12-20(7-2-1-3-8-20)13-19(23)17(18)14-21-9-5-10-24-15-16-6-4-11-25-16/h14,16,22H,1-13,15H2/b21-14+.
What are the key properties of 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one?
2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one has a molecular weight of 349.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-(oxolan-2-ylmethoxy)propyliminomethyl]spiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 167763431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).