2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

C33H62O2 — CID 58069849

IUPAC2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCC)OC(C)C(C)O1
InChIInChI=1S/C33H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33(34-31(3)32(4)35-33)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,31-32H,5-12,14,16,19-30H2,1-4H3/b15-13-,18-17-
InChIKeyLBOMEHQFSKJMEL-SAYPXFITSA-N
MW490.86 g/mol
LogP11.24
Rot. Bonds24

About 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 58069849) has the molecular formula C33H62O2 and a molecular weight of 490.86 g/mol. Its IUPAC name is 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID58069849
Molecular FormulaC33H62O2
Molecular Weight490.86 g/mol
Exact Mass490.47
IUPAC Name2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCC)OC(C)C(C)O1
InChIInChI=1S/C33H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33(34-31(3)32(4)35-33)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,31-32H,5-12,14,16,19-30H2,1-4H3/b15-13-,18-17-
InChIKeyLBOMEHQFSKJMEL-SAYPXFITSA-N
XLogP11.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.86
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 58069849) is 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCC)OC(C)C(C)O1.
What is the InChIKey of 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is LBOMEHQFSKJMEL-SAYPXFITSA-N. The full InChI is InChI=1S/C33H62O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-33(34-31(3)32(4)35-33)29-27-25-23-14-12-10-8-6-2/h13,15,17-18,31-32H,5-12,14,16,19-30H2,1-4H3/b15-13-,18-17-.
What are the key properties of 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 490.86 g/mol, XLogP of 11.24, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 58069849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).