methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate

C12H22O5 — CID 57005806

IUPACmethyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
SMILESCOC(=O)C(C)=C(C)CCC(CO)(CO)CO
InChIInChI=1S/C12H22O5/c1-9(10(2)11(16)17-3)4-5-12(6-13,7-14)8-15/h13-15H,4-8H2,1-3H3
InChIKeyNXWZAAVRKWFMIH-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.24
Rot. Bonds7

About methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate

methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate (PubChem CID 57005806) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
PubChem CID57005806
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namemethyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
SMILESCOC(=O)C(C)=C(C)CCC(CO)(CO)CO
InChIInChI=1S/C12H22O5/c1-9(10(2)11(16)17-3)4-5-12(6-13,7-14)8-15/h13-15H,4-8H2,1-3H3
InChIKeyNXWZAAVRKWFMIH-UHFFFAOYSA-N
XLogP0.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate?
The IUPAC name of methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate (CID 57005806) is methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate.
What is the SMILES notation for methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate?
The canonical SMILES for methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate is COC(=O)C(C)=C(C)CCC(CO)(CO)CO.
What is the InChIKey of methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate?
The InChIKey is NXWZAAVRKWFMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-9(10(2)11(16)17-3)4-5-12(6-13,7-14)8-15/h13-15H,4-8H2,1-3H3.
What are the key properties of methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate?
methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate is sourced from PubChem (CID 57005806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).