(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

C24H34O2 — CID 162821316

IUPAC(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
SMILESC/C=C/CCCCCCC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O
InChIInChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1
InChIKeyKFLDXHQJVVNZHY-LFQNCCQCSA-N
MW354.53 g/mol
LogP5.86
Rot. Bonds9

About (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid (PubChem CID 162821316) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
PubChem CID162821316
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
SMILESC/C=C/CCCCCCC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O
InChIInChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1
InChIKeyKFLDXHQJVVNZHY-LFQNCCQCSA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.86
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'}

Analyze (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The IUPAC name of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid (CID 162821316) is (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The canonical SMILES for (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid is C/C=C/CCCCCCC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O.
What is the InChIKey of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The InChIKey is KFLDXHQJVVNZHY-LFQNCCQCSA-N. The full InChI is InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26)/b3-2+/t16-,17-,18-,19+,20-,21+,22-,23-/m1/s1.
What are the key properties of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid is sourced from PubChem (CID 162821316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).