methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate

C17H28O4 — CID 122606321

IUPACmethyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-5-6-7-8-9-10-11-14-15(12(2)17(19)20-4)16(18)13(3)21-14/h14-16,18H,2-3,5-11H2,1,4H3/t14-,15-,16+/m1/s1
InChIKeyHQOQWMPMOSXQOJ-OAGGEKHMSA-N
MW296.41 g/mol
LogP3.36
Rot. Bonds9

About methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate

methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate (PubChem CID 122606321) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate
PubChem CID122606321
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O
InChIInChI=1S/C17H28O4/c1-5-6-7-8-9-10-11-14-15(12(2)17(19)20-4)16(18)13(3)21-14/h14-16,18H,2-3,5-11H2,1,4H3/t14-,15-,16+/m1/s1
InChIKeyHQOQWMPMOSXQOJ-OAGGEKHMSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate (CID 122606321) is methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O.
What is the InChIKey of methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate?
The InChIKey is HQOQWMPMOSXQOJ-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-6-7-8-9-10-11-14-15(12(2)17(19)20-4)16(18)13(3)21-14/h14-16,18H,2-3,5-11H2,1,4H3/t14-,15-,16+/m1/s1.
What are the key properties of methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate?
methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate is sourced from PubChem (CID 122606321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).