4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one

C16H22O2 — CID 114209493

IUPAC4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one
SMILESCC(C)(C)CCCOc1cccc2c1CCC2=O
InChIInChI=1S/C16H22O2/c1-16(2,3)10-5-11-18-15-7-4-6-12-13(15)8-9-14(12)17/h4,6-7H,5,8-11H2,1-3H3
InChIKeyPLRYVDYEMJJSFB-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.02
Rot. Bonds4

About 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one

4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one (PubChem CID 114209493) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one
PubChem CID114209493
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one
SMILESCC(C)(C)CCCOc1cccc2c1CCC2=O
InChIInChI=1S/C16H22O2/c1-16(2,3)10-5-11-18-15-7-4-6-12-13(15)8-9-14(12)17/h4,6-7H,5,8-11H2,1-3H3
InChIKeyPLRYVDYEMJJSFB-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one (CID 114209493) is 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one is CC(C)(C)CCCOc1cccc2c1CCC2=O.
What is the InChIKey of 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one?
The InChIKey is PLRYVDYEMJJSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)10-5-11-18-15-7-4-6-12-13(15)8-9-14(12)17/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one?
4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 114209493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).