2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane

C38H72O2 — CID 58069823

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCC)OCC(CCC)O1
InChIInChI=1S/C38H72O2/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-38(39-36-37(40-38)33-6-3)34-31-29-27-25-23-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3/b15-13-,20-19-
InChIKeyDKVDAFHUSDRLAR-SESCJMQFSA-N
MW560.99 g/mol
LogP13.19
Rot. Bonds30

About 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane

2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane (PubChem CID 58069823) has the molecular formula C38H72O2 and a molecular weight of 560.99 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane
PubChem CID58069823
Molecular FormulaC38H72O2
Molecular Weight560.99 g/mol
Exact Mass560.55
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCC)OCC(CCC)O1
InChIInChI=1S/C38H72O2/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-38(39-36-37(40-38)33-6-3)34-31-29-27-25-23-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3/b15-13-,20-19-
InChIKeyDKVDAFHUSDRLAR-SESCJMQFSA-N
XLogP13.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 513.19
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-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane (CID 58069823) is 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCC)OCC(CCC)O1.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane?
The InChIKey is DKVDAFHUSDRLAR-SESCJMQFSA-N. The full InChI is InChI=1S/C38H72O2/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-35-38(39-36-37(40-38)33-6-3)34-31-29-27-25-23-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3/b15-13-,20-19-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane?
2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane has a molecular weight of 560.99 g/mol, XLogP of 13.19, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-4-propyl-2-tetradecyl-1,3-dioxolane is sourced from PubChem (CID 58069823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).