2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one

C14H18O2 — CID 86204253

IUPAC2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESCCCCC1Cc2c(CO)cccc2C1=O
InChIInChI=1S/C14H18O2/c1-2-3-5-10-8-13-11(9-15)6-4-7-12(13)14(10)16/h4,6-7,10,15H,2-3,5,8-9H2,1H3
InChIKeyXFCLCTAUCSQDNX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.72
Rot. Bonds4

About 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one

2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one (PubChem CID 86204253) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one
PubChem CID86204253
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESCCCCC1Cc2c(CO)cccc2C1=O
InChIInChI=1S/C14H18O2/c1-2-3-5-10-8-13-11(9-15)6-4-7-12(13)14(10)16/h4,6-7,10,15H,2-3,5,8-9H2,1H3
InChIKeyXFCLCTAUCSQDNX-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one (CID 86204253) is 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one is CCCCC1Cc2c(CO)cccc2C1=O.
What is the InChIKey of 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one?
The InChIKey is XFCLCTAUCSQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-5-10-8-13-11(9-15)6-4-7-12(13)14(10)16/h4,6-7,10,15H,2-3,5,8-9H2,1H3.
What are the key properties of 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one?
2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(hydroxymethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 86204253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).