6-methoxyheptan-3-ol;2-methylprop-2-enoic acid

C12H24O4 — CID 174791222

IUPAC6-methoxyheptan-3-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)CCC(C)OC
InChIInChI=1S/C8H18O2.C4H6O2/c1-4-8(9)6-5-7(2)10-3;1-3(2)4(5)6/h7-9H,4-6H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyQTXVVBXOXGMIOS-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.22
Rot. Bonds6

About 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid

6-methoxyheptan-3-ol;2-methylprop-2-enoic acid (PubChem CID 174791222) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name6-methoxyheptan-3-ol;2-methylprop-2-enoic acid
PubChem CID174791222
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name6-methoxyheptan-3-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)CCC(C)OC
InChIInChI=1S/C8H18O2.C4H6O2/c1-4-8(9)6-5-7(2)10-3;1-3(2)4(5)6/h7-9H,4-6H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyQTXVVBXOXGMIOS-UHFFFAOYSA-N
XLogP2.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxyheptan-2-yl acetate
CID 22892695
8-methoxynonan-3-ol
CID 140998506
2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
CID 174424376
N-(3-hydroxypentyl)-2-methoxypropanamide
CID 115703372
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid
CID 174847356
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
bis(2-methylprop-2-enoic acid);1,1,1-trimethoxypropane
CID 88807806
2-methoxy-7-methylidenenonan-5-one
CID 105113355
1-ethylsulfonyl-7-methoxyoctan-4-ol
CID 105101726

Frequently Asked Questions

What is the IUPAC name of 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid?
The IUPAC name of 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid (CID 174791222) is 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid.
What is the SMILES notation for 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid?
The canonical SMILES for 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC(O)CCC(C)OC.
What is the InChIKey of 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid?
The InChIKey is QTXVVBXOXGMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O2/c1-4-8(9)6-5-7(2)10-3;1-3(2)4(5)6/h7-9H,4-6H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid?
6-methoxyheptan-3-ol;2-methylprop-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyheptan-3-ol;2-methylprop-2-enoic acid is sourced from PubChem (CID 174791222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).