(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid

C20H36O3 — CID 35026353

IUPAC(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
SMILESCCCCC[C@@H]1O[C@@H]1CCCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-/t18-,19+/m0/s1
InChIKeyKZTLOTWHEAHQAZ-CUZNAYPQSA-N
MW324.51 g/mol
LogP5.88
Rot. Bonds16

About (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid

(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid (PubChem CID 35026353) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
PubChem CID35026353
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
SMILESCCCCC[C@@H]1O[C@@H]1CCCCCCC/C=C\CCCC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-/t18-,19+/m0/s1
InChIKeyKZTLOTWHEAHQAZ-CUZNAYPQSA-N
XLogP5.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.88
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'}

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Related Compounds

(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(Z)-tricos-5-enoic acid
CID 170849785
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-13-[3-(5-(125I)iodopentyl)oxiran-2-yl]tridec-5-enoic acid
CID 45111061
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573

Frequently Asked Questions

What is the IUPAC name of (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid?
The IUPAC name of (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid (CID 35026353) is (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid.
What is the SMILES notation for (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid?
The canonical SMILES for (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid is CCCCC[C@@H]1O[C@@H]1CCCCCCC/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid?
The InChIKey is KZTLOTWHEAHQAZ-CUZNAYPQSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-/t18-,19+/m0/s1.
What are the key properties of (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid?
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.88, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid is sourced from PubChem (CID 35026353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).