4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid

C18H30O2 — CID 71361986

IUPAC4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
SMILESCCCCCC1C=CC2CCCC2C1CCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-7-14-12-13-15-8-5-9-16(15)17(14)10-6-11-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)
InChIKeyCYQGLBVVGFKFJV-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.04
Rot. Bonds8

About 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid

4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid (PubChem CID 71361986) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
PubChem CID71361986
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
SMILESCCCCCC1C=CC2CCCC2C1CCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-7-14-12-13-15-8-5-9-16(15)17(14)10-6-11-18(19)20/h12-17H,2-11H2,1H3,(H,19,20)
InChIKeyCYQGLBVVGFKFJV-UHFFFAOYSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.04
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'}

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Related Compounds

9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
CID 175618201
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
CID 146507696
methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
CID 12982911
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid
CID 58883773
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495

Frequently Asked Questions

What is the IUPAC name of 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid?
The IUPAC name of 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid (CID 71361986) is 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid.
What is the SMILES notation for 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid?
The canonical SMILES for 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid is CCCCCC1C=CC2CCCC2C1CCCC(=O)O.
What is the InChIKey of 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid?
The InChIKey is CYQGLBVVGFKFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-7-14-12-13-15-8-5-9-16(15)17(14)10-6-11-18(19)20/h12-17H,2-11H2,1H3,(H,19,20).
What are the key properties of 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid?
4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid is sourced from PubChem (CID 71361986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).