(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane

C40H72O3 — CID 174419582

IUPAC(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C20H32O2.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);20H,2-19H2,1H3/b7-6-,10-9-,13-12-,16-15-;
InChIKeySAGBDPYDSLJABK-XVSDJDOKSA-N
MW601.01 g/mol
LogP13.25
Rot. Bonds31

About (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane (PubChem CID 174419582) has the molecular formula C40H72O3 and a molecular weight of 601.01 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
PubChem CID174419582
Molecular FormulaC40H72O3
Molecular Weight601.01 g/mol
Exact Mass600.55
IUPAC Name(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C20H32O2.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);20H,2-19H2,1H3/b7-6-,10-9-,13-12-,16-15-;
InChIKeySAGBDPYDSLJABK-XVSDJDOKSA-N
XLogP13.25
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 513.25
H-Bond Donors ≤ 51
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane with MolForge

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Related Compounds

(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
CID 87290377
CID 87290377
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
hexacosa-9,12-dienoic acid
CID 169276991

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane?
The IUPAC name of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane (CID 174419582) is (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane?
The canonical SMILES for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCCCCCCCCCCCCC1CO1.
What is the InChIKey of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane?
The InChIKey is SAGBDPYDSLJABK-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);20H,2-19H2,1H3/b7-6-,10-9-,13-12-,16-15-;.
What are the key properties of (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane?
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane has a molecular weight of 601.01 g/mol, XLogP of 13.25, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane is sourced from PubChem (CID 174419582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).