2-(2-methylhexan-2-yl)pyran-4-one

C12H18O2 — CID 91364714

IUPAC2-(2-methylhexan-2-yl)pyran-4-one
SMILESCCCCC(C)(C)c1cc(=O)cco1
InChIInChI=1S/C12H18O2/c1-4-5-7-12(2,3)11-9-10(13)6-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyQFDZAIFTBOLFIC-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.11
Rot. Bonds4

About 2-(2-methylhexan-2-yl)pyran-4-one

2-(2-methylhexan-2-yl)pyran-4-one (PubChem CID 91364714) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-methylhexan-2-yl)pyran-4-one.

Molecular Properties

Compound Name2-(2-methylhexan-2-yl)pyran-4-one
PubChem CID91364714
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-methylhexan-2-yl)pyran-4-one
SMILESCCCCC(C)(C)c1cc(=O)cco1
InChIInChI=1S/C12H18O2/c1-4-5-7-12(2,3)11-9-10(13)6-8-14-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyQFDZAIFTBOLFIC-UHFFFAOYSA-N
XLogP3.11
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-t-Butyl-5-pivaloyl-pyran-4-one
CID 1042674
10-Methoxy-4-methylspiro[4.5]deca-3,6,9-trien-8-one
CID 166446963
10-Methoxy-4-methylidenespiro[4.5]deca-6,9-dien-8-one
CID 166446964
8-Methoxy-5,5,8-trimethyl-3-nonen-2-one
CID 5366349
(Z)-8-methoxy-5,5,8-trimethylnon-3-en-2-one
CID 21632303
2-Cyclohexen-1-one, 3-ethoxy-4,4-dimethyl-
CID 11600736
4,4-Dimethyl-3-pentoxycyclohex-2-en-1-one
CID 18320141
4,4-Dimethyl-6-methylidene-3-pentoxycyclohex-2-en-1-one
CID 18320165
3-Hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320265
3-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320285
4,4-Dimethyl-3-prop-1-enoxycyclohex-2-en-1-one
CID 140979489
3-Butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 142667428

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhexan-2-yl)pyran-4-one?
The IUPAC name of 2-(2-methylhexan-2-yl)pyran-4-one (CID 91364714) is 2-(2-methylhexan-2-yl)pyran-4-one.
What is the SMILES notation for 2-(2-methylhexan-2-yl)pyran-4-one?
The canonical SMILES for 2-(2-methylhexan-2-yl)pyran-4-one is CCCCC(C)(C)c1cc(=O)cco1.
What is the InChIKey of 2-(2-methylhexan-2-yl)pyran-4-one?
The InChIKey is QFDZAIFTBOLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-7-12(2,3)11-9-10(13)6-8-14-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 2-(2-methylhexan-2-yl)pyran-4-one?
2-(2-methylhexan-2-yl)pyran-4-one has a molecular weight of 194.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhexan-2-yl)pyran-4-one is sourced from PubChem (CID 91364714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).