(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid

C20H32O4 — CID 11954042

IUPAC(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILESCCCCC[C@H](O)/C=C/C1OC1C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKeyGELFSVXLSDZDHE-YZSNCDGGSA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds14

About (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid

(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid (PubChem CID 11954042) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid.

Molecular Properties

Compound Name(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
PubChem CID11954042
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILESCCCCC[C@H](O)/C=C/C1OC1C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKeyGELFSVXLSDZDHE-YZSNCDGGSA-N
XLogP4.40
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The IUPAC name of (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid (CID 11954042) is (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid.
What is the SMILES notation for (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The canonical SMILES for (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid is CCCCC[C@H](O)/C=C/C1OC1C/C=C\C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
The InChIKey is GELFSVXLSDZDHE-YZSNCDGGSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1.
What are the key properties of (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid?
(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid is sourced from PubChem (CID 11954042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).