(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid

C24H30O2 — CID 163031963

IUPAC(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid
SMILESCC/C=C/C=C/C=C/CC/C=C/C[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/C24H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23(25)26)24-15-14-17-20(24)16-18-21(17)22(18)24/h3-8,11-12,14-15,17-22H,2,9-10,13,16H2,1H3,(H,25,26)/b4-3+,6-5+,8-7+,12-11+/t17-,18+,19+,20-,21-,22+,24-/m0/s1
InChIKeyTVVSGJJGORSLDY-WGTHVNLLSA-N
MW350.50 g/mol
LogP5.56
Rot. Bonds10

About (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid

(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid (PubChem CID 163031963) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid.

Molecular Properties

Compound Name(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid
PubChem CID163031963
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid
SMILESCC/C=C/C=C/C=C/CC/C=C/C[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/C24H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23(25)26)24-15-14-17-20(24)16-18-21(17)22(18)24/h3-8,11-12,14-15,17-22H,2,9-10,13,16H2,1H3,(H,25,26)/b4-3+,6-5+,8-7+,12-11+/t17-,18+,19+,20-,21-,22+,24-/m0/s1
InChIKeyTVVSGJJGORSLDY-WGTHVNLLSA-N
XLogP5.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.56
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'}

Analyze (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid?
The IUPAC name of (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid (CID 163031963) is (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid.
What is the SMILES notation for (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid?
The canonical SMILES for (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid is CC/C=C/C=C/C=C/CC/C=C/C[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,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid?
The InChIKey is TVVSGJJGORSLDY-WGTHVNLLSA-N. The full InChI is InChI=1S/C24H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23(25)26)24-15-14-17-20(24)16-18-21(17)22(18)24/h3-8,11-12,14-15,17-22H,2,9-10,13,16H2,1H3,(H,25,26)/b4-3+,6-5+,8-7+,12-11+/t17-,18+,19+,20-,21-,22+,24-/m0/s1.
What are the key properties of (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid?
(2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,8E,10E,12E)-2-[(1S,2R,3R,4R,6S,7R)-1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl]pentadeca-4,8,10,12-tetraenoic acid is sourced from PubChem (CID 163031963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).