2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid

C14H24O3 — CID 140567654

IUPAC2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)C1CCC2CC(CO)CCC2C1
InChIInChI=1S/C14H24O3/c1-9(14(16)17)11-4-5-12-6-10(8-15)2-3-13(12)7-11/h9-13,15H,2-8H2,1H3,(H,16,17)
InChIKeyDIBWGCYYGUYIFZ-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.53
Rot. Bonds3

About 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid

2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid (PubChem CID 140567654) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid
PubChem CID140567654
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)C1CCC2CC(CO)CCC2C1
InChIInChI=1S/C14H24O3/c1-9(14(16)17)11-4-5-12-6-10(8-15)2-3-13(12)7-11/h9-13,15H,2-8H2,1H3,(H,16,17)
InChIKeyDIBWGCYYGUYIFZ-UHFFFAOYSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid (CID 140567654) is 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid is CC(C(=O)O)C1CCC2CC(CO)CCC2C1.
What is the InChIKey of 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid?
The InChIKey is DIBWGCYYGUYIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(14(16)17)11-4-5-12-6-10(8-15)2-3-13(12)7-11/h9-13,15H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid?
2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid has a molecular weight of 240.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 140567654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).