[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate

C30H48O2 — CID 56641217

IUPAC[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(31)32-29-23-22-27(25(2)3)24-28(29)26(4)5/h10-11,13-14,22-26H,6-9,12,15-21H2,1-5H3/b11-10-,14-13-
InChIKeyGRLGISZLPHOIGS-XVTLYKPTSA-N
MW440.71 g/mol
LogP9.65
Rot. Bonds17

About [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate

[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 56641217) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID56641217
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(31)32-29-23-22-27(25(2)3)24-28(29)26(4)5/h10-11,13-14,22-26H,6-9,12,15-21H2,1-5H3/b11-10-,14-13-
InChIKeyGRLGISZLPHOIGS-XVTLYKPTSA-N
XLogP9.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.65
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 56641217) is [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GRLGISZLPHOIGS-XVTLYKPTSA-N. The full InChI is InChI=1S/C30H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(31)32-29-23-22-27(25(2)3)24-28(29)26(4)5/h10-11,13-14,22-26H,6-9,12,15-21H2,1-5H3/b11-10-,14-13-.
What are the key properties of [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 440.71 g/mol, XLogP of 9.65, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 56641217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).