(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid

C13H22O5 — CID 88964989

IUPAC(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid
SMILESCCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)O
InChIInChI=1S/C13H22O5/c1-4-5-8-18-12(16)13(17,9-11(14)15)7-6-10(2)3/h6,17H,4-5,7-9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyXFKNRZMWTQJWLB-CYBMUJFWSA-N
MW258.31 g/mol
LogP1.89
Rot. Bonds8

About (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid

(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid (PubChem CID 88964989) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid
PubChem CID88964989
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid
SMILESCCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)O
InChIInChI=1S/C13H22O5/c1-4-5-8-18-12(16)13(17,9-11(14)15)7-6-10(2)3/h6,17H,4-5,7-9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyXFKNRZMWTQJWLB-CYBMUJFWSA-N
XLogP1.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid?
The IUPAC name of (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid (CID 88964989) is (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid.
What is the SMILES notation for (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid?
The canonical SMILES for (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid is CCCCOC(=O)[C@@](O)(CC=C(C)C)CC(=O)O.
What is the InChIKey of (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid?
The InChIKey is XFKNRZMWTQJWLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-8-18-12(16)13(17,9-11(14)15)7-6-10(2)3/h6,17H,4-5,7-9H2,1-3H3,(H,14,15)/t13-/m1/s1.
What are the key properties of (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid?
(3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butoxycarbonyl-3-hydroxy-6-methylhept-5-enoic acid is sourced from PubChem (CID 88964989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).