5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one

C16H30N2O2 — CID 57158461

IUPAC5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one
SMILESCCCNC1(NCCC)C=C(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C16H30N2O2/c1-6-8-17-16(18-9-7-2)10-12(3)13(19)11-15(4,5)14(16)20/h10,14,17-18,20H,6-9,11H2,1-5H3
InChIKeyGRXCPRRGRDEFMZ-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.99
Rot. Bonds6

About 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one

5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one (PubChem CID 57158461) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one
PubChem CID57158461
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one
SMILESCCCNC1(NCCC)C=C(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C16H30N2O2/c1-6-8-17-16(18-9-7-2)10-12(3)13(19)11-15(4,5)14(16)20/h10,14,17-18,20H,6-9,11H2,1-5H3
InChIKeyGRXCPRRGRDEFMZ-UHFFFAOYSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one?
The IUPAC name of 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one (CID 57158461) is 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one.
What is the SMILES notation for 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one?
The canonical SMILES for 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one is CCCNC1(NCCC)C=C(C)C(=O)CC(C)(C)C1O.
What is the InChIKey of 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one?
The InChIKey is GRXCPRRGRDEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-6-8-17-16(18-9-7-2)10-12(3)13(19)11-15(4,5)14(16)20/h10,14,17-18,20H,6-9,11H2,1-5H3.
What are the key properties of 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one?
5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6,6-trimethyl-4,4-bis(propylamino)cyclohept-2-en-1-one is sourced from PubChem (CID 57158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).