2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one

C17H22O2 — CID 12045757

IUPAC2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
SMILESC=CCC1(CCCC)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C17H22O2/c1-4-6-10-17(9-5-2)12-13-11-14(19-3)7-8-15(13)16(17)18/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3
InChIKeyJKZDWIXKZNDTBM-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.19
Rot. Bonds6

About 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one

2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one (PubChem CID 12045757) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one.

Molecular Properties

Compound Name2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
PubChem CID12045757
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
SMILESC=CCC1(CCCC)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C17H22O2/c1-4-6-10-17(9-5-2)12-13-11-14(19-3)7-8-15(13)16(17)18/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3
InChIKeyJKZDWIXKZNDTBM-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one
CID 101212041
2-ethenyl-5-methoxy-2-pentyl-3H-inden-1-one
CID 89098105
2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one
CID 22664994
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256
9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
CID 12045776
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
2-butyl-5-methoxy-1-prop-1-en-2-yl-2-prop-2-enyl-3H-inden-1-ol
CID 12045762
(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one
CID 101115257

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one?
The IUPAC name of 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one (CID 12045757) is 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one.
What is the SMILES notation for 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one?
The canonical SMILES for 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one is C=CCC1(CCCC)Cc2cc(OC)ccc2C1=O.
What is the InChIKey of 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one?
The InChIKey is JKZDWIXKZNDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-6-10-17(9-5-2)12-13-11-14(19-3)7-8-15(13)16(17)18/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3.
What are the key properties of 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one?
2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one is sourced from PubChem (CID 12045757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).