[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C32H48O2 — CID 56663409

IUPAC[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(33)34-32-29(27(2)3)24-23-25-30(32)28(4)5/h10-11,13-14,16-17,19-20,23-25,27-28H,6-9,12,15,18,21-22,26H2,1-5H3/b11-10-,14-13-,17-16-,20-19-
InChIKeyKMBPCYVXDMYVKJ-AILJCPQKSA-N
MW464.73 g/mol
LogP9.98
Rot. Bonds17

About [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 56663409) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID56663409
Molecular FormulaC32H48O2
Molecular Weight464.73 g/mol
Exact Mass464.37
IUPAC Name[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(33)34-32-29(27(2)3)24-23-25-30(32)28(4)5/h10-11,13-14,16-17,19-20,23-25,27-28H,6-9,12,15,18,21-22,26H2,1-5H3/b11-10-,14-13-,17-16-,20-19-
InChIKeyKMBPCYVXDMYVKJ-AILJCPQKSA-N
XLogP9.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 59.98
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 [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 56663409) is [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is KMBPCYVXDMYVKJ-AILJCPQKSA-N. The full InChI is InChI=1S/C32H48O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(33)34-32-29(27(2)3)24-23-25-30(32)28(4)5/h10-11,13-14,16-17,19-20,23-25,27-28H,6-9,12,15,18,21-22,26H2,1-5H3/b11-10-,14-13-,17-16-,20-19-.
What are the key properties of [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 464.73 g/mol, XLogP of 9.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 56663409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).