2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one

C18H24O3 — CID 101212041

IUPAC2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one
SMILESC=CCC1(CCCC)Cc2cc(OCOC)ccc2C1=O
InChIInChI=1S/C18H24O3/c1-4-6-10-18(9-5-2)12-14-11-15(21-13-20-3)7-8-16(14)17(18)19/h5,7-8,11H,2,4,6,9-10,12-13H2,1,3H3
InChIKeyDXIXKEHTBGOOJP-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.16
Rot. Bonds8

About 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one

2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one (PubChem CID 101212041) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one.

Molecular Properties

Compound Name2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one
PubChem CID101212041
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one
SMILESC=CCC1(CCCC)Cc2cc(OCOC)ccc2C1=O
InChIInChI=1S/C18H24O3/c1-4-6-10-18(9-5-2)12-14-11-15(21-13-20-3)7-8-16(14)17(18)19/h5,7-8,11H,2,4,6,9-10,12-13H2,1,3H3
InChIKeyDXIXKEHTBGOOJP-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one
CID 22664994
2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
CID 12045757
2-ethenyl-5-methoxy-2-pentyl-3H-inden-1-one
CID 89098105
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256
2-(methoxymethyl)-2-propyl-3H-inden-1-one
CID 85221992
9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
CID 12045776
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
5-butoxy-2,2-dimethoxyindene-1,3-dione
CID 100996354
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one
CID 22033246
8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
CID 71716561

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one?
The IUPAC name of 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one (CID 101212041) is 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one.
What is the SMILES notation for 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one?
The canonical SMILES for 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one is C=CCC1(CCCC)Cc2cc(OCOC)ccc2C1=O.
What is the InChIKey of 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one?
The InChIKey is DXIXKEHTBGOOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-4-6-10-18(9-5-2)12-14-11-15(21-13-20-3)7-8-16(14)17(18)19/h5,7-8,11H,2,4,6,9-10,12-13H2,1,3H3.
What are the key properties of 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one?
2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one has a molecular weight of 288.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(methoxymethoxy)-2-prop-2-enyl-3H-inden-1-one is sourced from PubChem (CID 101212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).