4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid

C20H36O4 — CID 156679583

IUPAC4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid
SMILESCCCCCCCCC/C=C\C(C)(O)C1OC1CCC(C)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-15-20(3,23)18-17(24-18)14-13-16(2)19(21)22/h12,15-18,23H,4-11,13-14H2,1-3H3,(H,21,22)/b15-12-
InChIKeyXZVXRMWTEANSMF-QINSGFPZSA-N
MW340.50 g/mol
LogP4.70
Rot. Bonds14

About 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid

4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid (PubChem CID 156679583) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid
PubChem CID156679583
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid
SMILESCCCCCCCCC/C=C\C(C)(O)C1OC1CCC(C)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-15-20(3,23)18-17(24-18)14-13-16(2)19(21)22/h12,15-18,23H,4-11,13-14H2,1-3H3,(H,21,22)/b15-12-
InChIKeyXZVXRMWTEANSMF-QINSGFPZSA-N
XLogP4.70
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.70
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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Related Compounds

(Z)-7-hydroxy-7-(3-nonyloxiran-2-yl)oct-5-enoic acid
CID 156679597
4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679632
(8E,10E,12Z)-2-methyloctadeca-8,10,12-trienoic acid
CID 87447749
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
CID 156679544
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176
2,8,8-trimethylnon-6-enoic acid
CID 57003004
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
heptane;2-methylheptadecanoic acid
CID 175511035
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid (CID 156679583) is 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid is CCCCCCCCC/C=C\C(C)(O)C1OC1CCC(C)C(=O)O.
What is the InChIKey of 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid?
The InChIKey is XZVXRMWTEANSMF-QINSGFPZSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-15-20(3,23)18-17(24-18)14-13-16(2)19(21)22/h12,15-18,23H,4-11,13-14H2,1-3H3,(H,21,22)/b15-12-.
What are the key properties of 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid?
4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid has a molecular weight of 340.50 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 156679583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).