7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid

C20H32O3 — CID 100914604

IUPAC7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
SMILESCC/C=C/C/C=C/C/C=C/CC1OC1CCCCCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9,12,18-19H,2,5,8,10-11,13-17H2,1H3,(H,21,22)/b4-3+,7-6+,12-9+
InChIKeyFXTNMWYNYUFFPP-BRUDCTNUSA-N
MW320.47 g/mol
LogP5.43
Rot. Bonds14

About 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid

7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid (PubChem CID 100914604) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
PubChem CID100914604
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
SMILESCC/C=C/C/C=C/C/C=C/CC1OC1CCCCCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9,12,18-19H,2,5,8,10-11,13-17H2,1H3,(H,21,22)/b4-3+,7-6+,12-9+
InChIKeyFXTNMWYNYUFFPP-BRUDCTNUSA-N
XLogP5.43
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.43
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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Launch Full Analysis

Related Compounds

(5Z,8Z)-10-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 93024524
(5E,8E,11E)-13-[(2S,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid
CID 125383897
4-[3-[(5E,8E,11E)-tetradeca-5,8,11-trienyl]oxiran-2-yl]butanoic acid
CID 100914605
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(Z,12R)-12-hydroxyoctadec-9-enoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 158792734
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
CID 171042832
(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid?
The IUPAC name of 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid (CID 100914604) is 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid.
What is the SMILES notation for 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid?
The canonical SMILES for 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid is CC/C=C/C/C=C/C/C=C/CC1OC1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid?
The InChIKey is FXTNMWYNYUFFPP-BRUDCTNUSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9,12,18-19H,2,5,8,10-11,13-17H2,1H3,(H,21,22)/b4-3+,7-6+,12-9+.
What are the key properties of 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid?
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid is sourced from PubChem (CID 100914604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).