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

C17H26O — CID 154709492

IUPAC(1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
SMILESCC(=O)/C=C1/C2=C(CC(C)(C)C2)C(C)(C)CC1C
InChIInChI=1S/C17H26O/c1-11-8-17(5,6)15-10-16(3,4)9-14(15)13(11)7-12(2)18/h7,11H,8-10H2,1-6H3/b13-7+
InChIKeyCQGLGFWKUPEUFG-NTUHNPAUSA-N
MW246.39 g/mol
LogP4.68
Rot. Bonds1

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

(1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one (PubChem CID 154709492) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
PubChem CID154709492
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
SMILESCC(=O)/C=C1/C2=C(CC(C)(C)C2)C(C)(C)CC1C
InChIInChI=1S/C17H26O/c1-11-8-17(5,6)15-10-16(3,4)9-14(15)13(11)7-12(2)18/h7,11H,8-10H2,1-6H3/b13-7+
InChIKeyCQGLGFWKUPEUFG-NTUHNPAUSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aS,7aS)-2-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one
CID 170989691
(1E)-1-(2,2-diethyl-7,7-dimethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one
CID 154709311
4-ethylidene-1,1,3-trimethyl-5-methylidenecyclohexane
CID 123862800
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
CID 163004329
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
(2E)-2-(2,2-dimethylcyclopropylidene)acetic acid
CID 122199254
N-methyl-N-(2,3,5,5-tetramethylcyclohexen-1-yl)acetamide
CID 70451518
3-ethenyl-2,4,4,6-tetramethylcyclohex-2-en-1-one
CID 89079263
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
CID 11513853
1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one (CID 154709492) is (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one is CC(=O)/C=C1/C2=C(CC(C)(C)C2)C(C)(C)CC1C.
What is the InChIKey of (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
The InChIKey is CQGLGFWKUPEUFG-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H26O/c1-11-8-17(5,6)15-10-16(3,4)9-14(15)13(11)7-12(2)18/h7,11H,8-10H2,1-6H3/b13-7+.
What are the key properties of (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one?
(1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,2,5,7,7-pentamethyl-1,3,5,6-tetrahydroinden-4-ylidene)propan-2-one is sourced from PubChem (CID 154709492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).