8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one

C15H18O3 — CID 135086267

IUPAC8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESCc1ccccc1C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C15H18O3/c1-11-4-2-3-5-12(11)13-6-7-15(10-14(13)16)17-8-9-18-15/h2-5,13H,6-10H2,1H3
InChIKeyPULKAXAUVKKRRY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds1

About 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one

8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one (PubChem CID 135086267) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
PubChem CID135086267
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESCc1ccccc1C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C15H18O3/c1-11-4-2-3-5-12(11)13-6-7-15(10-14(13)16)17-8-9-18-15/h2-5,13H,6-10H2,1H3
InChIKeyPULKAXAUVKKRRY-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Phenyl-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 12230275
7-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 66859400
8-[4-(Trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decan-7-one
CID 135086929
(1S,2S)-2-ethenyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-naphthalene-1-carbaldehyde
CID 11969961
2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetaldehyde
CID 56954480
7-Phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 58075535
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
CID 67511979
(1'S,4a'S,8a'S)-1'-methyl-4a'-phenylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291376
8-(2-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030519
8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 59030557
(10R)-10-[2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
CID 59465371
8-(2,5-Difluorophenyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 118253054

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The IUPAC name of 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one (CID 135086267) is 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one is Cc1ccccc1C1CCC2(CC1=O)OCCO2.
What is the InChIKey of 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
The InChIKey is PULKAXAUVKKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11-4-2-3-5-12(11)13-6-7-15(10-14(13)16)17-8-9-18-15/h2-5,13H,6-10H2,1H3.
What are the key properties of 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one?
8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one has a molecular weight of 246.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 135086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).