3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol

C15H27NO — CID 558665

IUPAC3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol
SMILESCC=C(C)C(O)(CCN1CCCC1)C(C)=CC
InChIInChI=1S/C15H27NO/c1-5-13(3)15(17,14(4)6-2)9-12-16-10-7-8-11-16/h5-6,17H,7-12H2,1-4H3
InChIKeyOHMZMMKVWPLNMK-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.14
Rot. Bonds5

About 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol

3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol (PubChem CID 558665) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol
PubChem CID558665
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol
SMILESCC=C(C)C(O)(CCN1CCCC1)C(C)=CC
InChIInChI=1S/C15H27NO/c1-5-13(3)15(17,14(4)6-2)9-12-16-10-7-8-11-16/h5-6,17H,7-12H2,1-4H3
InChIKeyOHMZMMKVWPLNMK-UHFFFAOYSA-N
XLogP3.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.14
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 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol?
The IUPAC name of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol (CID 558665) is 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol.
What is the SMILES notation for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol?
The canonical SMILES for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol is CC=C(C)C(O)(CCN1CCCC1)C(C)=CC.
What is the InChIKey of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol?
The InChIKey is OHMZMMKVWPLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-5-13(3)15(17,14(4)6-2)9-12-16-10-7-8-11-16/h5-6,17H,7-12H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol?
3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol has a molecular weight of 237.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethyl)hepta-2,5-dien-4-ol is sourced from PubChem (CID 558665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).