Skip to content

Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one

C19H33NO3 — CID 142971334

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1
InChIInChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3
InChIKeyIAULLFGLGNUHIH-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.91
Rot. Bonds5

About Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one

Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one (PubChem CID 142971334) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one.

Molecular Properties

Compound NameEthane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
PubChem CID142971334
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nameethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1
InChIInChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3
InChIKeyIAULLFGLGNUHIH-UHFFFAOYSA-N
XLogP2.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The IUPAC name of Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one (CID 142971334) is ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one.
What is the SMILES notation for Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The canonical SMILES for Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one is CC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1.
What is the InChIKey of Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The InChIKey is IAULLFGLGNUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3.
What are the key properties of Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one has a molecular weight of 323.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one is sourced from PubChem (CID 142971334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.