6-hydroxy-7-methoxy-4-methylheptan-3-one

C9H18O3 — CID 79417262

IUPAC6-hydroxy-7-methoxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CC(O)COC
InChIInChI=1S/C9H18O3/c1-4-9(11)7(2)5-8(10)6-12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyBTBSKANHVAWNSO-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.00
Rot. Bonds6

About 6-hydroxy-7-methoxy-4-methylheptan-3-one

6-hydroxy-7-methoxy-4-methylheptan-3-one (PubChem CID 79417262) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 6-hydroxy-7-methoxy-4-methylheptan-3-one.

Molecular Properties

Compound Name6-hydroxy-7-methoxy-4-methylheptan-3-one
PubChem CID79417262
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name6-hydroxy-7-methoxy-4-methylheptan-3-one
SMILESCCC(=O)C(C)CC(O)COC
InChIInChI=1S/C9H18O3/c1-4-9(11)7(2)5-8(10)6-12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyBTBSKANHVAWNSO-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Hydroxymethyl)heptan-3-one
CID 57155571
7-Hydroxy-5-propylheptan-4-one
CID 129756401
7-Hydroxy-4-(2-hydroxyethyl)heptan-2-one
CID 20491357
5,6-Dihydroxy-3-(2-hydroxyethyl)hexan-2-one
CID 22337829
2-(2-Hydroxy-3-methoxypropyl)cyclopentan-1-one
CID 22630610
7-Hydroxy-4-methylheptan-3-one
CID 57226522
4-(1-Hydroxy-2-methoxyethyl)cyclohexan-1-one
CID 58562744
2-[2-(2-Hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one
CID 67747966
7-Hydroxy-5-methylheptan-3-one
CID 85958755
(2-Hydroxy-3-methylheptyl) 2-methylpentanoate
CID 87770662
6-Hydroxy-5-methoxy-4-methylhexan-3-one
CID 88317356
3-(2,3-Dihydroxypropyl)-5,6-dihydroxyhexan-2-one
CID 88636560

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methoxy-4-methylheptan-3-one?
The IUPAC name of 6-hydroxy-7-methoxy-4-methylheptan-3-one (CID 79417262) is 6-hydroxy-7-methoxy-4-methylheptan-3-one.
What is the SMILES notation for 6-hydroxy-7-methoxy-4-methylheptan-3-one?
The canonical SMILES for 6-hydroxy-7-methoxy-4-methylheptan-3-one is CCC(=O)C(C)CC(O)COC.
What is the InChIKey of 6-hydroxy-7-methoxy-4-methylheptan-3-one?
The InChIKey is BTBSKANHVAWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-9(11)7(2)5-8(10)6-12-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 6-hydroxy-7-methoxy-4-methylheptan-3-one?
6-hydroxy-7-methoxy-4-methylheptan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methoxy-4-methylheptan-3-one is sourced from PubChem (CID 79417262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).