1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one

C14H25NO2 — CID 123766652

IUPAC1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one
SMILESCC(C=CC(C)(C)C)C(O)CN1CCCC1=O
InChIInChI=1S/C14H25NO2/c1-11(7-8-14(2,3)4)12(16)10-15-9-5-6-13(15)17/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyHTZFKTREVDGPNT-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.21
Rot. Bonds4

About 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one

1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one (PubChem CID 123766652) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one
PubChem CID123766652
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one
SMILESCC(C=CC(C)(C)C)C(O)CN1CCCC1=O
InChIInChI=1S/C14H25NO2/c1-11(7-8-14(2,3)4)12(16)10-15-9-5-6-13(15)17/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyHTZFKTREVDGPNT-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one (CID 123766652) is 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one is CC(C=CC(C)(C)C)C(O)CN1CCCC1=O.
What is the InChIKey of 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one?
The InChIKey is HTZFKTREVDGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(7-8-14(2,3)4)12(16)10-15-9-5-6-13(15)17/h7-8,11-12,16H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one?
1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one has a molecular weight of 239.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,6,6-trimethylhept-4-enyl)pyrrolidin-2-one is sourced from PubChem (CID 123766652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).