2-propan-2-yloxy-3-propylnaphthalene-1,4-dione

C16H18O3 — CID 19872802

IUPAC2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
SMILESCCCC1=C(OC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18O3/c1-4-7-13-14(17)11-8-5-6-9-12(11)15(18)16(13)19-10(2)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyRXAYWKSLRXIXST-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.54
Rot. Bonds4

About 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione

2-propan-2-yloxy-3-propylnaphthalene-1,4-dione (PubChem CID 19872802) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
PubChem CID19872802
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-propan-2-yloxy-3-propylnaphthalene-1,4-dione
SMILESCCCC1=C(OC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18O3/c1-4-7-13-14(17)11-8-5-6-9-12(11)15(18)16(13)19-10(2)3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyRXAYWKSLRXIXST-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione?
The IUPAC name of 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione (CID 19872802) is 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione.
What is the SMILES notation for 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione?
The canonical SMILES for 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione is CCCC1=C(OC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione?
The InChIKey is RXAYWKSLRXIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-7-13-14(17)11-8-5-6-9-12(11)15(18)16(13)19-10(2)3/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione?
2-propan-2-yloxy-3-propylnaphthalene-1,4-dione has a molecular weight of 258.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-propylnaphthalene-1,4-dione is sourced from PubChem (CID 19872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).