[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate

C18H22O10 — CID 139377922

IUPAC[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate
SMILESC/C(=C\COC(=O)C1COC(=O)O1)CC/C(C)=C/COC(=O)C1COC(=O)O1
InChIInChI=1S/C18H22O10/c1-11(5-7-23-15(19)13-9-25-17(21)27-13)3-4-12(2)6-8-24-16(20)14-10-26-18(22)28-14/h5-6,13-14H,3-4,7-10H2,1-2H3/b11-5+,12-6+
InChIKeySZZFLHVRLHTURV-YDWXAUTNSA-N
MW398.36 g/mol
LogP1.82
Rot. Bonds9

About [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate

[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 139377922) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID139377922
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Name[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate
SMILESC/C(=C\COC(=O)C1COC(=O)O1)CC/C(C)=C/COC(=O)C1COC(=O)O1
InChIInChI=1S/C18H22O10/c1-11(5-7-23-15(19)13-9-25-17(21)27-13)3-4-12(2)6-8-24-16(20)14-10-26-18(22)28-14/h5-6,13-14H,3-4,7-10H2,1-2H3/b11-5+,12-6+
InChIKeySZZFLHVRLHTURV-YDWXAUTNSA-N
XLogP1.82
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate (CID 139377922) is [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate is C/C(=C\COC(=O)C1COC(=O)O1)CC/C(C)=C/COC(=O)C1COC(=O)O1.
What is the InChIKey of [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is SZZFLHVRLHTURV-YDWXAUTNSA-N. The full InChI is InChI=1S/C18H22O10/c1-11(5-7-23-15(19)13-9-25-17(21)27-13)3-4-12(2)6-8-24-16(20)14-10-26-18(22)28-14/h5-6,13-14H,3-4,7-10H2,1-2H3/b11-5+,12-6+.
What are the key properties of [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate?
[(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 398.36 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,6-dimethyl-8-(2-oxo-1,3-dioxolane-4-carbonyl)oxyocta-2,6-dienyl] 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 139377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).