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

C35H66O2 — CID 58069507

IUPAC2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OC(C)C(C)O1
InChIInChI=1S/C35H66O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-35(36-33(3)34(4)37-35)31-29-27-25-23-16-14-12-10-8-6-2/h13,15,18-19,33-34H,5-12,14,16-17,20-32H2,1-4H3/b15-13-,19-18-
InChIKeyIJICLOOKAOHEPN-WITMPDRSSA-N
MW518.91 g/mol
LogP12.02
Rot. Bonds26

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

2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 58069507) has the molecular formula C35H66O2 and a molecular weight of 518.91 g/mol. Its IUPAC name is 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID58069507
Molecular FormulaC35H66O2
Molecular Weight518.91 g/mol
Exact Mass518.51
IUPAC Name2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OC(C)C(C)O1
InChIInChI=1S/C35H66O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-35(36-33(3)34(4)37-35)31-29-27-25-23-16-14-12-10-8-6-2/h13,15,18-19,33-34H,5-12,14,16-17,20-32H2,1-4H3/b15-13-,19-18-
InChIKeyIJICLOOKAOHEPN-WITMPDRSSA-N
XLogP12.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 512.02
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-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 58069507) is 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCC)OC(C)C(C)O1.
What is the InChIKey of 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is IJICLOOKAOHEPN-WITMPDRSSA-N. The full InChI is InChI=1S/C35H66O2/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-35(36-33(3)34(4)37-35)31-29-27-25-23-16-14-12-10-8-6-2/h13,15,18-19,33-34H,5-12,14,16-17,20-32H2,1-4H3/b15-13-,19-18-.
What are the key properties of 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 518.91 g/mol, XLogP of 12.02, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 58069507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).