(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

C13H18O6 — CID 20637640

IUPAC(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)C)C1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C13H18O6/c1-7(2)5-4-6-8(3)13-18-9(11(14)15)10(19-13)12(16)17/h5,9-10,13H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyUZDLKCKIQXJYJA-UWVGGRQHSA-N
MW270.28 g/mol
LogP1.57
Rot. Bonds6

About (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 20637640) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID20637640
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)C)C1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C13H18O6/c1-7(2)5-4-6-8(3)13-18-9(11(14)15)10(19-13)12(16)17/h5,9-10,13H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyUZDLKCKIQXJYJA-UWVGGRQHSA-N
XLogP1.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (CID 20637640) is (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is C=C(CCC=C(C)C)C1O[C@H](C(=O)O)[C@@H](C(=O)O)O1.
What is the InChIKey of (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is UZDLKCKIQXJYJA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18O6/c1-7(2)5-4-6-8(3)13-18-9(11(14)15)10(19-13)12(16)17/h5,9-10,13H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 20637640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).