(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

C18H32O3 — CID 5356421

IUPAC(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
InChIKeyCCPPLLJZDQAOHD-FLIBITNWSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds14

About (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (PubChem CID 5356421) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.

Molecular Properties

Compound Name(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
PubChem CID5356421
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
InChIKeyCCPPLLJZDQAOHD-FLIBITNWSA-N
XLogP5.10
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.10
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
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334

Frequently Asked Questions

What is the IUPAC name of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The IUPAC name of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (CID 5356421) is (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.
What is the SMILES notation for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The canonical SMILES for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is CCCCCC1OC1C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The InChIKey is CCPPLLJZDQAOHD-FLIBITNWSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-.
What are the key properties of (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is sourced from PubChem (CID 5356421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).