4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid

C14H20O3 — CID 163847185

IUPAC4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid
SMILESO=C(O)CCCC1CC[C@@H]2C=CCCC2C1=O
InChIInChI=1S/C14H20O3/c15-13(16)7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)17/h1,4,10-12H,2-3,5-9H2,(H,15,16)/t10-,11?,12?/m0/s1
InChIKeyORFICKQDLLEJOG-UNXYVOJBSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds4

About 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid

4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid (PubChem CID 163847185) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid
PubChem CID163847185
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid
SMILESO=C(O)CCCC1CC[C@@H]2C=CCCC2C1=O
InChIInChI=1S/C14H20O3/c15-13(16)7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)17/h1,4,10-12H,2-3,5-9H2,(H,15,16)/t10-,11?,12?/m0/s1
InChIKeyORFICKQDLLEJOG-UNXYVOJBSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid (CID 163847185) is 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid is O=C(O)CCCC1CC[C@@H]2C=CCCC2C1=O.
What is the InChIKey of 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid?
The InChIKey is ORFICKQDLLEJOG-UNXYVOJBSA-N. The full InChI is InChI=1S/C14H20O3/c15-13(16)7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)17/h1,4,10-12H,2-3,5-9H2,(H,15,16)/t10-,11?,12?/m0/s1.
What are the key properties of 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid?
4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR)-1-oxo-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl]butanoic acid is sourced from PubChem (CID 163847185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).