6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one

C13H22O3 — CID 57333609

IUPAC6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CCC(O)C(C)C)CC1
InChIInChI=1S/C13H22O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8-10,12,14H,4-7H2,1-3H3
InChIKeyHZNSUFAEIHUVEC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds5

About 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one

6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 57333609) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one
PubChem CID57333609
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CCC(O)C(C)C)CC1
InChIInChI=1S/C13H22O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8-10,12,14H,4-7H2,1-3H3
InChIKeyHZNSUFAEIHUVEC-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one (CID 57333609) is 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C(CCC(O)C(C)C)CC1.
What is the InChIKey of 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is HZNSUFAEIHUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8-10,12,14H,4-7H2,1-3H3.
What are the key properties of 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one?
6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-4-methylpentyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 57333609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).