2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid

C23H34O2 — CID 68661786

IUPAC2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid
SMILESO=C(O)C12CCCCC1CCC1C3=C(CCC12)C1CCCCC1CC3
InChIInChI=1S/C23H34O2/c24-22(25)23-14-4-3-6-16(23)9-11-20-19-10-8-15-5-1-2-7-17(15)18(19)12-13-21(20)23/h15-17,20-21H,1-14H2,(H,24,25)
InChIKeyFUYBZFICJYKFKC-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.96
Rot. Bonds1

About 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid

2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid (PubChem CID 68661786) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid
PubChem CID68661786
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid
SMILESO=C(O)C12CCCCC1CCC1C3=C(CCC12)C1CCCCC1CC3
InChIInChI=1S/C23H34O2/c24-22(25)23-14-4-3-6-16(23)9-11-20-19-10-8-15-5-1-2-7-17(15)18(19)12-13-21(20)23/h15-17,20-21H,1-14H2,(H,24,25)
InChIKeyFUYBZFICJYKFKC-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid (CID 68661786) is 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid is O=C(O)C12CCCCC1CCC1C3=C(CCC12)C1CCCCC1CC3.
What is the InChIKey of 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid?
The InChIKey is FUYBZFICJYKFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c24-22(25)23-14-4-3-6-16(23)9-11-20-19-10-8-15-5-1-2-7-17(15)18(19)12-13-21(20)23/h15-17,20-21H,1-14H2,(H,24,25).
What are the key properties of 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid?
2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid has a molecular weight of 342.52 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14b-octadecahydro-1H-picene-12a-carboxylic acid is sourced from PubChem (CID 68661786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).