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

C16H26O4 — CID 122606320

IUPAC2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-13-14(11(2)16(18)19)15(17)12(3)20-13/h13-15,17H,2-10H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyPXVFHURYWDGVPP-KFWWJZLASA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds9

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

2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid (PubChem CID 122606320) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid
PubChem CID122606320
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-13-14(11(2)16(18)19)15(17)12(3)20-13/h13-15,17H,2-10H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1
InChIKeyPXVFHURYWDGVPP-KFWWJZLASA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid (CID 122606320) is 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1[C@@H](CCCCCCCC)OC(=C)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid?
The InChIKey is PXVFHURYWDGVPP-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-13-14(11(2)16(18)19)15(17)12(3)20-13/h13-15,17H,2-10H2,1H3,(H,18,19)/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid?
2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 122606320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).