5-(1-butoxyethenyl)-2,3-dihydroinden-1-one

C15H18O2 — CID 66586123

IUPAC5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
SMILESC=C(OCCCC)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H18O2/c1-3-4-9-17-11(2)12-5-7-14-13(10-12)6-8-15(14)16/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyBLXTVCCVFOOGDG-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.60
Rot. Bonds5

About 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one

5-(1-butoxyethenyl)-2,3-dihydroinden-1-one (PubChem CID 66586123) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
PubChem CID66586123
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5-(1-butoxyethenyl)-2,3-dihydroinden-1-one
SMILESC=C(OCCCC)c1ccc2c(c1)CCC2=O
InChIInChI=1S/C15H18O2/c1-3-4-9-17-11(2)12-5-7-14-13(10-12)6-8-15(14)16/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyBLXTVCCVFOOGDG-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one (CID 66586123) is 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one is C=C(OCCCC)c1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one?
The InChIKey is BLXTVCCVFOOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-9-17-11(2)12-5-7-14-13(10-12)6-8-15(14)16/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one?
5-(1-butoxyethenyl)-2,3-dihydroinden-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 66586123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).