1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C30H48O4 — CID 121310955

IUPAC1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)C(CCC)CCC
InChIInChI=1S/C30H48O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)33-27(4)34-30(32)28(24-6-2)25-7-3/h8-9,11-12,14-15,17-18,20-21,27-28H,5-7,10,13,16,19,22-26H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyHDKGEFHPDHDPHB-QXPWYRSVSA-N
MW472.71 g/mol
LogP8.56
Rot. Bonds20

About 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 121310955) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID121310955
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)C(CCC)CCC
InChIInChI=1S/C30H48O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)33-27(4)34-30(32)28(24-6-2)25-7-3/h8-9,11-12,14-15,17-18,20-21,27-28H,5-7,10,13,16,19,22-26H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyHDKGEFHPDHDPHB-QXPWYRSVSA-N
XLogP8.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 121310955) is 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)C(CCC)CCC.
What is the InChIKey of 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is HDKGEFHPDHDPHB-QXPWYRSVSA-N. The full InChI is InChI=1S/C30H48O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)33-27(4)34-30(32)28(24-6-2)25-7-3/h8-9,11-12,14-15,17-18,20-21,27-28H,5-7,10,13,16,19,22-26H2,1-4H3/b9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 472.71 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 121310955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).