(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid

C16H25ClO8 — CID 175833182

IUPAC(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid
SMILESC=C(C)C(=O)OCC(O)COC(C)=O.CC(=CCC(O)CCl)C(=O)O
InChIInChI=1S/C9H14O5.C7H11ClO3/c1-6(2)9(12)14-5-8(11)4-13-7(3)10;1-5(7(10)11)2-3-6(9)4-8/h8,11H,1,4-5H2,2-3H3;2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyBNHZPXPQZLXGIG-UHFFFAOYSA-N
MW380.82 g/mol
LogP1.04
Rot. Bonds9

About (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid

(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid (PubChem CID 175833182) has the molecular formula C16H25ClO8 and a molecular weight of 380.82 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid
PubChem CID175833182
Molecular FormulaC16H25ClO8
Molecular Weight380.82 g/mol
Exact Mass380.12
IUPAC Name(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid
SMILESC=C(C)C(=O)OCC(O)COC(C)=O.CC(=CCC(O)CCl)C(=O)O
InChIInChI=1S/C9H14O5.C7H11ClO3/c1-6(2)9(12)14-5-8(11)4-13-7(3)10;1-5(7(10)11)2-3-6(9)4-8/h8,11H,1,4-5H2,2-3H3;2,6,9H,3-4H2,1H3,(H,10,11)
InChIKeyBNHZPXPQZLXGIG-UHFFFAOYSA-N
XLogP1.04
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid (CID 175833182) is (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid is C=C(C)C(=O)OCC(O)COC(C)=O.CC(=CCC(O)CCl)C(=O)O.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is BNHZPXPQZLXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5.C7H11ClO3/c1-6(2)9(12)14-5-8(11)4-13-7(3)10;1-5(7(10)11)2-3-6(9)4-8/h8,11H,1,4-5H2,2-3H3;2,6,9H,3-4H2,1H3,(H,10,11).
What are the key properties of (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid?
(3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 380.82 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 175833182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).