2-methyl-4-phenyl-1,5-dioxocan-2-ol

C13H18O3 — CID 71376463

IUPAC2-methyl-4-phenyl-1,5-dioxocan-2-ol
SMILESCC1(O)CC(c2ccccc2)OCCCO1
InChIInChI=1S/C13H18O3/c1-13(14)10-12(15-8-5-9-16-13)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3
InChIKeyCAUAWBHMBZHAJB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds1

About 2-methyl-4-phenyl-1,5-dioxocan-2-ol

2-methyl-4-phenyl-1,5-dioxocan-2-ol (PubChem CID 71376463) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1,5-dioxocan-2-ol.

Molecular Properties

Compound Name2-methyl-4-phenyl-1,5-dioxocan-2-ol
PubChem CID71376463
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methyl-4-phenyl-1,5-dioxocan-2-ol
SMILESCC1(O)CC(c2ccccc2)OCCCO1
InChIInChI=1S/C13H18O3/c1-13(14)10-12(15-8-5-9-16-13)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3
InChIKeyCAUAWBHMBZHAJB-UHFFFAOYSA-N
XLogP2.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-methyl-2-phenyloxan-4-ol
CID 121291453
N,N-dimethylmethanamine;2-phenyloxolane
CID 71271242
2-phenyl-1,3-dioxonane
CID 70602118
ethane;2-phenyloxirane
CID 54171856
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
2-phenyloxirane
CID 7276
(2S,4S)-2-phenyloxan-4-ol
CID 67658519
[(1R,2S)-2-methyl-2-(2-methylprop-1-enyl)cyclopropyl]benzene
CID 155932132
(5,5-dimethyl-2-phenylmorpholin-4-yl)-phenylmethanone
CID 110327302
(2R,3R)-2-phenyl-3-prop-1-en-2-yloxane
CID 134858494
5-ethyl-5-methyl-2-phenyl-1,4-oxazepane
CID 106177920
[8-(hydroxymethyl)-7,9-diphenyl-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 5051864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1,5-dioxocan-2-ol?
The IUPAC name of 2-methyl-4-phenyl-1,5-dioxocan-2-ol (CID 71376463) is 2-methyl-4-phenyl-1,5-dioxocan-2-ol.
What is the SMILES notation for 2-methyl-4-phenyl-1,5-dioxocan-2-ol?
The canonical SMILES for 2-methyl-4-phenyl-1,5-dioxocan-2-ol is CC1(O)CC(c2ccccc2)OCCCO1.
What is the InChIKey of 2-methyl-4-phenyl-1,5-dioxocan-2-ol?
The InChIKey is CAUAWBHMBZHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(14)10-12(15-8-5-9-16-13)11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3.
What are the key properties of 2-methyl-4-phenyl-1,5-dioxocan-2-ol?
2-methyl-4-phenyl-1,5-dioxocan-2-ol has a molecular weight of 222.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1,5-dioxocan-2-ol is sourced from PubChem (CID 71376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).