2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C15H22O2 — CID 23786282

IUPAC2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h8,10,12H,2,4-7,9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
InChIKeyFMWJHXDPCQWVEJ-JVLSTEMRSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds2

About 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 23786282) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID23786282
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h8,10,12H,2,4-7,9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
InChIKeyFMWJHXDPCQWVEJ-JVLSTEMRSA-N
XLogP3.79
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 ≤ 53.79
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 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 23786282) is 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC=C2CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is FMWJHXDPCQWVEJ-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h8,10,12H,2,4-7,9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1.
What are the key properties of 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 23786282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).