4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol

C12H21NO — CID 67893456

IUPAC4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C1CCCN1C
InChIInChI=1S/C12H21NO/c1-4-8-12(14,9-5-2)11-7-6-10-13(11)3/h4-5,11,14H,1-2,6-10H2,3H3
InChIKeyHVMILXIIAPPZQE-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.96
Rot. Bonds5

About 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol

4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol (PubChem CID 67893456) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol
PubChem CID67893456
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C1CCCN1C
InChIInChI=1S/C12H21NO/c1-4-8-12(14,9-5-2)11-7-6-10-13(11)3/h4-5,11,14H,1-2,6-10H2,3H3
InChIKeyHVMILXIIAPPZQE-UHFFFAOYSA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.96
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 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol (CID 67893456) is 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)C1CCCN1C.
What is the InChIKey of 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol?
The InChIKey is HVMILXIIAPPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-8-12(14,9-5-2)11-7-6-10-13(11)3/h4-5,11,14H,1-2,6-10H2,3H3.
What are the key properties of 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol?
4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol has a molecular weight of 195.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 67893456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).