(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

C18H26O6 — CID 57120079

IUPAC(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)CCC=C(C)C)C1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C18H26O6/c1-11(2)7-5-8-12(3)9-6-10-13(4)18-23-14(16(19)20)15(24-18)17(21)22/h7,9,14-15,18H,4-6,8,10H2,1-3H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeySRDBLQHXTRKFEJ-GJZGRUSLSA-N
MW338.40 g/mol
LogP3.29
Rot. Bonds9

About (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 57120079) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID57120079
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=C(CCC=C(C)CCC=C(C)C)C1O[C@H](C(=O)O)[C@@H](C(=O)O)O1
InChIInChI=1S/C18H26O6/c1-11(2)7-5-8-12(3)9-6-10-13(4)18-23-14(16(19)20)15(24-18)17(21)22/h7,9,14-15,18H,4-6,8,10H2,1-3H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeySRDBLQHXTRKFEJ-GJZGRUSLSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.29
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-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (CID 57120079) is (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is C=C(CCC=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-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is SRDBLQHXTRKFEJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26O6/c1-11(2)7-5-8-12(3)9-6-10-13(4)18-23-14(16(19)20)15(24-18)17(21)22/h7,9,14-15,18H,4-6,8,10H2,1-3H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 57120079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).