(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid

C22H36O3 — CID 171042983

IUPAC(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12-/t20-,21+/m0/s1
InChIKeyUVNNQFJWBKVIOH-GAJPIYPSSA-N
MW348.53 g/mol
LogP6.21
Rot. Bonds16

About (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid

(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid (PubChem CID 171042983) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid.

Molecular Properties

Compound Name(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
PubChem CID171042983
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12-/t20-,21+/m0/s1
InChIKeyUVNNQFJWBKVIOH-GAJPIYPSSA-N
XLogP6.21
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.21
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'}

Analyze (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid with MolForge

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Related Compounds

(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
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(9E,12E)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
CID 14212253
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-9-enoic acid
CID 123663890
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148

Frequently Asked Questions

What is the IUPAC name of (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid?
The IUPAC name of (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid (CID 171042983) is (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid.
What is the SMILES notation for (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid?
The canonical SMILES for (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid is CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCC(=O)O.
What is the InChIKey of (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid?
The InChIKey is UVNNQFJWBKVIOH-GAJPIYPSSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12-/t20-,21+/m0/s1.
What are the key properties of (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid?
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid has a molecular weight of 348.53 g/mol, XLogP of 6.21, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid is sourced from PubChem (CID 171042983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).