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

C41H74O2 — CID 58069899

IUPAC4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1
InChIInChI=1S/C41H74O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39(3)40(4)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyNCLYPHCHEWCLEH-KWXKLSQISA-N
MW599.04 g/mol
LogP13.91
Rot. Bonds30

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

4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 58069899) has the molecular formula C41H74O2 and a molecular weight of 599.04 g/mol. Its IUPAC name is 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID58069899
Molecular FormulaC41H74O2
Molecular Weight599.04 g/mol
Exact Mass598.57
IUPAC Name4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1
InChIInChI=1S/C41H74O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39(3)40(4)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyNCLYPHCHEWCLEH-KWXKLSQISA-N
XLogP13.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 513.91
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 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 58069899) is 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1.
What is the InChIKey of 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is NCLYPHCHEWCLEH-KWXKLSQISA-N. The full InChI is InChI=1S/C41H74O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(42-39(3)40(4)43-41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 599.04 g/mol, XLogP of 13.91, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 58069899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).