(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone

C15H18O3 — CID 22416111

IUPAC(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)COC2(CCCC2)O1
InChIInChI=1S/C15H18O3/c1-14(13(16)12-7-3-2-4-8-12)11-17-15(18-14)9-5-6-10-15/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyNXOKKEUJXKFGHF-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.95
Rot. Bonds2

About (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone

(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone (PubChem CID 22416111) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone
PubChem CID22416111
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)COC2(CCCC2)O1
InChIInChI=1S/C15H18O3/c1-14(13(16)12-7-3-2-4-8-12)11-17-15(18-14)9-5-6-10-15/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyNXOKKEUJXKFGHF-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone?
The IUPAC name of (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone (CID 22416111) is (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone.
What is the SMILES notation for (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone?
The canonical SMILES for (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone is CC1(C(=O)c2ccccc2)COC2(CCCC2)O1.
What is the InChIKey of (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone?
The InChIKey is NXOKKEUJXKFGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(13(16)12-7-3-2-4-8-12)11-17-15(18-14)9-5-6-10-15/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone?
(3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone has a molecular weight of 246.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-phenylmethanone is sourced from PubChem (CID 22416111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).