4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid

C17H26N2O4 — CID 66855941

IUPAC4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)O)CC2)C(C)(C)CCC1O
InChIInChI=1S/C17H26N2O4/c1-12-13(17(2,3)7-6-14(12)20)4-5-15(21)18-8-10-19(11-9-18)16(22)23/h4-5,14,20H,6-11H2,1-3H3,(H,22,23)
InChIKeyIDWHAZSOUXGNDK-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.86
Rot. Bonds2

About 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid

4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid (PubChem CID 66855941) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid
PubChem CID66855941
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCC1=C(C=CC(=O)N2CCN(C(=O)O)CC2)C(C)(C)CCC1O
InChIInChI=1S/C17H26N2O4/c1-12-13(17(2,3)7-6-14(12)20)4-5-15(21)18-8-10-19(11-9-18)16(22)23/h4-5,14,20H,6-11H2,1-3H3,(H,22,23)
InChIKeyIDWHAZSOUXGNDK-UHFFFAOYSA-N
XLogP1.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid (CID 66855941) is 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid is CC1=C(C=CC(=O)N2CCN(C(=O)O)CC2)C(C)(C)CCC1O.
What is the InChIKey of 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid?
The InChIKey is IDWHAZSOUXGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-13(17(2,3)7-6-14(12)20)4-5-15(21)18-8-10-19(11-9-18)16(22)23/h4-5,14,20H,6-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid?
4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66855941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).