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

C20H36O3 — CID 156679520

IUPAC(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C/C=C\CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H36O3/c1-4-5-11-14-17-18(23-17)15-12-9-7-6-8-10-13-16-20(2,3)19(21)22/h9,12,17-18H,4-8,10-11,13-16H2,1-3H3,(H,21,22)/b12-9-
InChIKeyXNEKJYSOAPUNTE-XFXZXTDPSA-N
MW324.51 g/mol
LogP5.73
Rot. Bonds14

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

(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (PubChem CID 156679520) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
PubChem CID156679520
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C/C=C\CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H36O3/c1-4-5-11-14-17-18(23-17)15-12-9-7-6-8-10-13-16-20(2,3)19(21)22/h9,12,17-18H,4-8,10-11,13-16H2,1-3H3,(H,21,22)/b12-9-
InChIKeyXNEKJYSOAPUNTE-XFXZXTDPSA-N
XLogP5.73
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.73
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

(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
2-[(E)-dec-2-enyl]-3-(5-methylhexyl)oxirane
CID 91749865

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The IUPAC name of (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (CID 156679520) is (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.
What is the SMILES notation for (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The canonical SMILES for (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is CCCCCC1OC1C/C=C\CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The InChIKey is XNEKJYSOAPUNTE-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-11-14-17-18(23-17)15-12-9-7-6-8-10-13-16-20(2,3)19(21)22/h9,12,17-18H,4-8,10-11,13-16H2,1-3H3,(H,21,22)/b12-9-.
What are the key properties of (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is sourced from PubChem (CID 156679520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).