1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate

C13H20O5 — CID 10611087

IUPAC1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
SMILESC=CC(CCC(=C)C)OC(=O)C[C@H](O)C(=O)OC
InChIInChI=1S/C13H20O5/c1-5-10(7-6-9(2)3)18-12(15)8-11(14)13(16)17-4/h5,10-11,14H,1-2,6-8H2,3-4H3/t10?,11-/m0/s1
InChIKeyLZCHKPZLGZSHNU-DTIOYNMSSA-N
MW256.30 g/mol
LogP1.36
Rot. Bonds8

About 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate

1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate (PubChem CID 10611087) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
PubChem CID10611087
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
SMILESC=CC(CCC(=C)C)OC(=O)C[C@H](O)C(=O)OC
InChIInChI=1S/C13H20O5/c1-5-10(7-6-9(2)3)18-12(15)8-11(14)13(16)17-4/h5,10-11,14H,1-2,6-8H2,3-4H3/t10?,11-/m0/s1
InChIKeyLZCHKPZLGZSHNU-DTIOYNMSSA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate?
The IUPAC name of 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate (CID 10611087) is 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate?
The canonical SMILES for 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate is C=CC(CCC(=C)C)OC(=O)C[C@H](O)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate?
The InChIKey is LZCHKPZLGZSHNU-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-10(7-6-9(2)3)18-12(15)8-11(14)13(16)17-4/h5,10-11,14H,1-2,6-8H2,3-4H3/t10?,11-/m0/s1.
What are the key properties of 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate?
1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 10611087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).