methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate

C12H22O4 — CID 174491536

IUPACmethyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C12H22O4/c1-7(2)9(13)12(4,5)10(14)8(3)11(15)16-6/h7,9-10,13-14H,3H2,1-2,4-6H3
InChIKeyCNLLIPGUSAUEHK-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.12
Rot. Bonds5

About methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate

methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate (PubChem CID 174491536) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate
PubChem CID174491536
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C12H22O4/c1-7(2)9(13)12(4,5)10(14)8(3)11(15)16-6/h7,9-10,13-14H,3H2,1-2,4-6H3
InChIKeyCNLLIPGUSAUEHK-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate?
The IUPAC name of methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate (CID 174491536) is methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate.
What is the SMILES notation for methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate?
The canonical SMILES for methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate is C=C(C(=O)OC)C(O)C(C)(C)C(O)C(C)C.
What is the InChIKey of methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate?
The InChIKey is CNLLIPGUSAUEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7(2)9(13)12(4,5)10(14)8(3)11(15)16-6/h7,9-10,13-14H,3H2,1-2,4-6H3.
What are the key properties of methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate?
methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate has a molecular weight of 230.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate is sourced from PubChem (CID 174491536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).