methyl 3,8-dihydroxy-2-methylideneoctanoate

C10H18O4 — CID 57250834

IUPACmethyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)CCCCCO
InChIInChI=1S/C10H18O4/c1-8(10(13)14-2)9(12)6-4-3-5-7-11/h9,11-12H,1,3-7H2,2H3
InChIKeyJDSLOZQVHCQTNE-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.63
Rot. Bonds7

About methyl 3,8-dihydroxy-2-methylideneoctanoate

methyl 3,8-dihydroxy-2-methylideneoctanoate (PubChem CID 57250834) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3,8-dihydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namemethyl 3,8-dihydroxy-2-methylideneoctanoate
PubChem CID57250834
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)CCCCCO
InChIInChI=1S/C10H18O4/c1-8(10(13)14-2)9(12)6-4-3-5-7-11/h9,11-12H,1,3-7H2,2H3
InChIKeyJDSLOZQVHCQTNE-UHFFFAOYSA-N
XLogP0.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,8-dihydroxy-2-methylideneoctanoate?
The IUPAC name of methyl 3,8-dihydroxy-2-methylideneoctanoate (CID 57250834) is methyl 3,8-dihydroxy-2-methylideneoctanoate.
What is the SMILES notation for methyl 3,8-dihydroxy-2-methylideneoctanoate?
The canonical SMILES for methyl 3,8-dihydroxy-2-methylideneoctanoate is C=C(C(=O)OC)C(O)CCCCCO.
What is the InChIKey of methyl 3,8-dihydroxy-2-methylideneoctanoate?
The InChIKey is JDSLOZQVHCQTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(10(13)14-2)9(12)6-4-3-5-7-11/h9,11-12H,1,3-7H2,2H3.
What are the key properties of methyl 3,8-dihydroxy-2-methylideneoctanoate?
methyl 3,8-dihydroxy-2-methylideneoctanoate has a molecular weight of 202.25 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,8-dihydroxy-2-methylideneoctanoate is sourced from PubChem (CID 57250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).