2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one

C18H22O — CID 54039918

IUPAC2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one
SMILESCC=CCC1C(=O)c2cc(C)ccc2C12CCCC2
InChIInChI=1S/C18H22O/c1-3-4-7-16-17(19)14-12-13(2)8-9-15(14)18(16)10-5-6-11-18/h3-4,8-9,12,16H,5-7,10-11H2,1-2H3
InChIKeyLLPDZLMNBJILTN-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.59
Rot. Bonds2

About 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one

2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one (PubChem CID 54039918) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one
PubChem CID54039918
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one
SMILESCC=CCC1C(=O)c2cc(C)ccc2C12CCCC2
InChIInChI=1S/C18H22O/c1-3-4-7-16-17(19)14-12-13(2)8-9-15(14)18(16)10-5-6-11-18/h3-4,8-9,12,16H,5-7,10-11H2,1-2H3
InChIKeyLLPDZLMNBJILTN-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclohexane]-1-one
CID 67636665
(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
CID 67713899
(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
CID 67714106
2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one
CID 139680058
1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
CID 123720628
2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
7'-methylspiro[cyclobutane-1,4'-isoquinoline]-1',3'-dione
CID 104696989
3,3,6-trimethyl-2H-inden-1-one
CID 594538
(2S)-2-but-2-enyl-6-chloro-2,3-dihydroinden-1-one
CID 67713958
1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one
CID 66369239
1-[(Z)-but-2-enyl]-5-methyl-3H-indol-2-one
CID 143014619
(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one
CID 67713869

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one?
The IUPAC name of 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one (CID 54039918) is 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one.
What is the SMILES notation for 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one?
The canonical SMILES for 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one is CC=CCC1C(=O)c2cc(C)ccc2C12CCCC2.
What is the InChIKey of 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one?
The InChIKey is LLPDZLMNBJILTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-3-4-7-16-17(19)14-12-13(2)8-9-15(14)18(16)10-5-6-11-18/h3-4,8-9,12,16H,5-7,10-11H2,1-2H3.
What are the key properties of 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one?
2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one has a molecular weight of 254.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 54039918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).