(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

C16H26O4 — CID 156582444

IUPAC(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESCC(=O)[C@@]1(C)CC[C@H](/C(C)=C/[C@H](C)C[C@H](C)C(=O)O)O1
InChIInChI=1S/C16H26O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12,14H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12-,14+,16+/m0/s1
InChIKeyRQMATXOEBLWDAQ-AXXXBYNLSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds6

About (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (PubChem CID 156582444) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
PubChem CID156582444
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESCC(=O)[C@@]1(C)CC[C@H](/C(C)=C/[C@H](C)C[C@H](C)C(=O)O)O1
InChIInChI=1S/C16H26O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12,14H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12-,14+,16+/m0/s1
InChIKeyRQMATXOEBLWDAQ-AXXXBYNLSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The IUPAC name of (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (CID 156582444) is (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.
What is the SMILES notation for (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The canonical SMILES for (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is CC(=O)[C@@]1(C)CC[C@H](/C(C)=C/[C@H](C)C[C@H](C)C(=O)O)O1.
What is the InChIKey of (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The InChIKey is RQMATXOEBLWDAQ-AXXXBYNLSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12,14H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10-,12-,14+,16+/m0/s1.
What are the key properties of (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
(E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4R)-6-[(2R,5R)-5-acetyl-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is sourced from PubChem (CID 156582444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).