(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one

C18H28O — CID 154709311

IUPAC(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
SMILESCCC1(CC)CC2=C(C1)C(C)(C)CC/C2=C\C(C)=O
InChIInChI=1S/C18H28O/c1-6-18(7-2)11-15-14(10-13(3)19)8-9-17(4,5)16(15)12-18/h10H,6-9,11-12H2,1-5H3/b14-10+
InChIKeyPHQBMXQMSOOKEJ-GXDHUFHOSA-N
MW260.42 g/mol
LogP5.22
Rot. Bonds3

About (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one

(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one (PubChem CID 154709311) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
PubChem CID154709311
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
SMILESCCC1(CC)CC2=C(C1)C(C)(C)CC/C2=C\C(C)=O
InChIInChI=1S/C18H28O/c1-6-18(7-2)11-15-14(10-13(3)19)8-9-17(4,5)16(15)12-18/h10H,6-9,11-12H2,1-5H3/b14-10+
InChIKeyPHQBMXQMSOOKEJ-GXDHUFHOSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-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 (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one (CID 154709311) is (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one is CCC1(CC)CC2=C(C1)C(C)(C)CC/C2=C\C(C)=O.
What is the InChIKey of (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The InChIKey is PHQBMXQMSOOKEJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H28O/c1-6-18(7-2)11-15-14(10-13(3)19)8-9-17(4,5)16(15)12-18/h10H,6-9,11-12H2,1-5H3/b14-10+.
What are the key properties of (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one has a molecular weight of 260.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one is sourced from PubChem (CID 154709311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).