(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid

C22H28O2 — CID 163076055

IUPAC(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid
SMILESCC/C=C/C=C/C=C/CCC[C@H](C(=O)O)[C@@]12C=C[C@@H]3[C@H]4[C@@H](C[C@@H]31)[C@H]42
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-17(21(23)24)22-13-12-15-18(22)14-16-19(15)20(16)22/h3-8,12-13,15-20H,2,9-11,14H2,1H3,(H,23,24)/b4-3+,6-5+,8-7+/t15-,16+,17+,18-,19-,20+,22-/m0/s1
InChIKeyXEJKMPUDEZRWRD-RBLSWJEHSA-N
MW324.46 g/mol
LogP5.00
Rot. Bonds9

About (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid

(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid (PubChem CID 163076055) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid.

Molecular Properties

Compound Name(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid
PubChem CID163076055
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid
SMILESCC/C=C/C=C/C=C/CCC[C@H](C(=O)O)[C@@]12C=C[C@@H]3[C@H]4[C@@H](C[C@@H]31)[C@H]42
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-17(21(23)24)22-13-12-15-18(22)14-16-19(15)20(16)22/h3-8,12-13,15-20H,2,9-11,14H2,1H3,(H,23,24)/b4-3+,6-5+,8-7+/t15-,16+,17+,18-,19-,20+,22-/m0/s1
InChIKeyXEJKMPUDEZRWRD-RBLSWJEHSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid?
The IUPAC name of (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid (CID 163076055) is (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid.
What is the SMILES notation for (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid?
The canonical SMILES for (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid is CC/C=C/C=C/C=C/CCC[C@H](C(=O)O)[C@@]12C=C[C@@H]3[C@H]4[C@@H](C[C@@H]31)[C@H]42.
What is the InChIKey of (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid?
The InChIKey is XEJKMPUDEZRWRD-RBLSWJEHSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-17(21(23)24)22-13-12-15-18(22)14-16-19(15)20(16)22/h3-8,12-13,15-20H,2,9-11,14H2,1H3,(H,23,24)/b4-3+,6-5+,8-7+/t15-,16+,17+,18-,19-,20+,22-/m0/s1.
What are the key properties of (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid?
(2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid has a molecular weight of 324.46 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E,8E,10E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]trideca-6,8,10-trienoic acid is sourced from PubChem (CID 163076055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).