3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid

C17H28O2 — CID 162412095

IUPAC3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
SMILESCCCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O
InChIInChI=1S/C17H28O2/c1-3-4-6-14-13(8-9-16(18)19)10-12-17(2)11-5-7-15(14)17/h13H,3-12H2,1-2H3,(H,18,19)/t13-,17-/m0/s1
InChIKeyKJVRLGCIDUACTA-GUYCJALGSA-N
MW264.41 g/mol
LogP4.94
Rot. Bonds6

About 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid

3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid (PubChem CID 162412095) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
PubChem CID162412095
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid
SMILESCCCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O
InChIInChI=1S/C17H28O2/c1-3-4-6-14-13(8-9-16(18)19)10-12-17(2)11-5-7-15(14)17/h13H,3-12H2,1-2H3,(H,18,19)/t13-,17-/m0/s1
InChIKeyKJVRLGCIDUACTA-GUYCJALGSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The IUPAC name of 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid (CID 162412095) is 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid.
What is the SMILES notation for 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The canonical SMILES for 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid is CCCCC1=C2CCC[C@@]2(C)CC[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
The InChIKey is KJVRLGCIDUACTA-GUYCJALGSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-6-14-13(8-9-16(18)19)10-12-17(2)11-5-7-15(14)17/h13H,3-12H2,1-2H3,(H,18,19)/t13-,17-/m0/s1.
What are the key properties of 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid?
3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,7aS)-4-butyl-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl]propanoic acid is sourced from PubChem (CID 162412095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).