2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one

C20H28O3 — CID 22664994

IUPAC2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one
SMILESC=CCCCC1(CCCC)Cc2cc(OCOC)ccc2C1=O
InChIInChI=1S/C20H28O3/c1-4-6-8-12-20(11-7-5-2)14-16-13-17(23-15-22-3)9-10-18(16)19(20)21/h4,9-10,13H,1,5-8,11-12,14-15H2,2-3H3
InChIKeyUKTHOMIZXJHJOU-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.94
Rot. Bonds10

About 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one

2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one (PubChem CID 22664994) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one.

Molecular Properties

Compound Name2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one
PubChem CID22664994
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one
SMILESC=CCCCC1(CCCC)Cc2cc(OCOC)ccc2C1=O
InChIInChI=1S/C20H28O3/c1-4-6-8-12-20(11-7-5-2)14-16-13-17(23-15-22-3)9-10-18(16)19(20)21/h4,9-10,13H,1,5-8,11-12,14-15H2,2-3H3
InChIKeyUKTHOMIZXJHJOU-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one?
The IUPAC name of 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one (CID 22664994) is 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one.
What is the SMILES notation for 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one?
The canonical SMILES for 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one is C=CCCCC1(CCCC)Cc2cc(OCOC)ccc2C1=O.
What is the InChIKey of 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one?
The InChIKey is UKTHOMIZXJHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-6-8-12-20(11-7-5-2)14-16-13-17(23-15-22-3)9-10-18(16)19(20)21/h4,9-10,13H,1,5-8,11-12,14-15H2,2-3H3.
What are the key properties of 2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one?
2-butyl-5-(methoxymethoxy)-2-pent-4-enyl-3H-inden-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.94, 10 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-pent-4-enyl-3H-inden-1-one is sourced from PubChem (CID 22664994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).