2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

C39H68O2 — CID 58069625

IUPAC2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCC/C=C\C/C=C\C/C=C\CCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1
InChIInChI=1S/C39H68O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(40-37(3)38(4)41-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h12-15,18-21,25,27,37-38H,5-11,16-17,22-24,26,28-36H2,1-4H3/b14-12-,15-13-,20-18-,21-19-,27-25-
InChIKeyBHKDFDVACGPVEW-VSAYOHKZSA-N
MW568.97 g/mol
LogP12.91
Rot. Bonds27

About 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane

2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (PubChem CID 58069625) has the molecular formula C39H68O2 and a molecular weight of 568.97 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
PubChem CID58069625
Molecular FormulaC39H68O2
Molecular Weight568.97 g/mol
Exact Mass568.52
IUPAC Name2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane
SMILESCCCC/C=C\C/C=C\C/C=C\CCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1
InChIInChI=1S/C39H68O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(40-37(3)38(4)41-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h12-15,18-21,25,27,37-38H,5-11,16-17,22-24,26,28-36H2,1-4H3/b14-12-,15-13-,20-18-,21-19-,27-25-
InChIKeyBHKDFDVACGPVEW-VSAYOHKZSA-N
XLogP12.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.91
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 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The IUPAC name of 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane (CID 58069625) is 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The canonical SMILES for 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is CCCC/C=C\C/C=C\C/C=C\CCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C)C(C)O1.
What is the InChIKey of 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
The InChIKey is BHKDFDVACGPVEW-VSAYOHKZSA-N. The full InChI is InChI=1S/C39H68O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(40-37(3)38(4)41-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h12-15,18-21,25,27,37-38H,5-11,16-17,22-24,26,28-36H2,1-4H3/b14-12-,15-13-,20-18-,21-19-,27-25-.
What are the key properties of 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane?
2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane has a molecular weight of 568.97 g/mol, XLogP of 12.91, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z)-hexadeca-5,8,11-trienyl]-4,5-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane is sourced from PubChem (CID 58069625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).