3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid

C15H24O2 — CID 11139123

IUPAC3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H24O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,10-14H,3,6-9H2,1-2H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyPWQNLFCXVDTJKD-QMVSFRDZSA-N
MW236.35 g/mol
LogP3.73
Rot. Bonds3

About 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid

3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid (PubChem CID 11139123) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid
PubChem CID11139123
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H24O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,10-14H,3,6-9H2,1-2H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyPWQNLFCXVDTJKD-QMVSFRDZSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.73
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-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid (CID 11139123) is 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid is C[C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid?
The InChIKey is PWQNLFCXVDTJKD-QMVSFRDZSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,10-14H,3,6-9H2,1-2H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1.
What are the key properties of 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid?
3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11139123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).