(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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Related Compounds

[(2R,4R)-2-benzyl-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54564674
[(2S,4S)-2-(methoxymethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54245313
(2-methylmorpholin-2-yl)-phenylmethanone
CID 175405520
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
(2-methyl-3,3-diphenyloxiran-2-yl)-phenylmethanone
CID 15402871
[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886
1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102391621
2-benzoyl-2-methylcyclohexane-1-carboxylic acid
CID 13054540
N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide
CID 88735862
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998

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).