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

C15H22O2 — CID 163005077

IUPAC3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](C=CC(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyRUEMHNNYLHGNMT-QMVSFRDZSA-N
MW234.34 g/mol
LogP3.50
Rot. Bonds2

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

3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid (PubChem CID 163005077) has the molecular formula C15H22O2 and a molecular weight of 234.34 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]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
PubChem CID163005077
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC[C@@H]1CC[C@@H]2[C@@H](C=CC(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1
InChIKeyRUEMHNNYLHGNMT-QMVSFRDZSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enoic 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]prop-2-enoic acid (CID 163005077) is 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic 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]prop-2-enoic 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]prop-2-enoic acid is C[C@@H]1CC[C@@H]2[C@@H](C=CC(=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]prop-2-enoic acid?
The InChIKey is RUEMHNNYLHGNMT-QMVSFRDZSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,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]prop-2-enoic acid?
3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.50, 2 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]prop-2-enoic acid is sourced from PubChem (CID 163005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).