ethyl 3,8-dihydroxy-2-methylideneoctanoate

C11H20O4 — CID 57150376

IUPACethyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(O)CCCCCO
InChIInChI=1S/C11H20O4/c1-3-15-11(14)9(2)10(13)7-5-4-6-8-12/h10,12-13H,2-8H2,1H3
InChIKeyZIBGDKMIWHLKLL-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds8

About ethyl 3,8-dihydroxy-2-methylideneoctanoate

ethyl 3,8-dihydroxy-2-methylideneoctanoate (PubChem CID 57150376) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 3,8-dihydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Nameethyl 3,8-dihydroxy-2-methylideneoctanoate
PubChem CID57150376
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 3,8-dihydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(O)CCCCCO
InChIInChI=1S/C11H20O4/c1-3-15-11(14)9(2)10(13)7-5-4-6-8-12/h10,12-13H,2-8H2,1H3
InChIKeyZIBGDKMIWHLKLL-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
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'}

Analyze ethyl 3,8-dihydroxy-2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(9R,10E,11aS)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895746
Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593
[(9S,10E,11aR)-3-(hydroxymethyl)-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 13895747
Acaterin
CID 126830
Striatisporolide A
CID 45359437
9-(Methoxycarbonyl)-9-decenoic acid
CID 23757109
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
(2R)-4-methyl-2-octyl-5-oxo-2H-furan-3-carboxylic acid
CID 71450778
(2S)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 134142521
(2S)-2-heptyl-4-methyl-5-oxo-2H-furan-3-carboxylic acid
CID 134157734
(2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210708

Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-dihydroxy-2-methylideneoctanoate?
The IUPAC name of ethyl 3,8-dihydroxy-2-methylideneoctanoate (CID 57150376) is ethyl 3,8-dihydroxy-2-methylideneoctanoate.
What is the SMILES notation for ethyl 3,8-dihydroxy-2-methylideneoctanoate?
The canonical SMILES for ethyl 3,8-dihydroxy-2-methylideneoctanoate is C=C(C(=O)OCC)C(O)CCCCCO.
What is the InChIKey of ethyl 3,8-dihydroxy-2-methylideneoctanoate?
The InChIKey is ZIBGDKMIWHLKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-15-11(14)9(2)10(13)7-5-4-6-8-12/h10,12-13H,2-8H2,1H3.
What are the key properties of ethyl 3,8-dihydroxy-2-methylideneoctanoate?
ethyl 3,8-dihydroxy-2-methylideneoctanoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-dihydroxy-2-methylideneoctanoate is sourced from PubChem (CID 57150376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).