(3-methylphenyl)-(oxan-2-yl)methanone

C13H16O2 — CID 114962654

IUPAC(3-methylphenyl)-(oxan-2-yl)methanone
SMILESCc1cccc(C(=O)C2CCCCO2)c1
InChIInChI=1S/C13H16O2/c1-10-5-4-6-11(9-10)13(14)12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyIJTSRXBBRSORMI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.75
Rot. Bonds2

About (3-methylphenyl)-(oxan-2-yl)methanone

(3-methylphenyl)-(oxan-2-yl)methanone (PubChem CID 114962654) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3-methylphenyl)-(oxan-2-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(oxan-2-yl)methanone
PubChem CID114962654
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3-methylphenyl)-(oxan-2-yl)methanone
SMILESCc1cccc(C(=O)C2CCCCO2)c1
InChIInChI=1S/C13H16O2/c1-10-5-4-6-11(9-10)13(14)12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyIJTSRXBBRSORMI-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3-methylbenzoyl)oxolane-2-carbohydrazide
CID 3128422
(2R)-N'-(3-methylbenzoyl)oxolane-2-carbohydrazide
CID 7406384
oxan-2-yl 3-methylbenzoate
CID 139991124
oxan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 62214214
3-methyl-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819733
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
(4-hydroxyphenyl)-(oxan-2-yl)methanone
CID 67839565
2-(1,3-dioxolan-2-yl)-1-(3-methylphenyl)ethanone
CID 66570584
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
(4-methylphenyl)-(oxetan-2-yl)methanone
CID 144956572
1,3-dihydro-2-benzofuran-5-yl(oxan-2-yl)methanone
CID 63021604
(3,5-difluorophenyl)-(oxan-2-yl)methanone
CID 114970560

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(oxan-2-yl)methanone?
The IUPAC name of (3-methylphenyl)-(oxan-2-yl)methanone (CID 114962654) is (3-methylphenyl)-(oxan-2-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(oxan-2-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(oxan-2-yl)methanone is Cc1cccc(C(=O)C2CCCCO2)c1.
What is the InChIKey of (3-methylphenyl)-(oxan-2-yl)methanone?
The InChIKey is IJTSRXBBRSORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-5-4-6-11(9-10)13(14)12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3.
What are the key properties of (3-methylphenyl)-(oxan-2-yl)methanone?
(3-methylphenyl)-(oxan-2-yl)methanone has a molecular weight of 204.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(oxan-2-yl)methanone is sourced from PubChem (CID 114962654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).