3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid

C15H22O3 — CID 139583931

IUPAC3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)[C@@H]1CC2=CCCC(C)(C)C2[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9(7-12(16)17)11-8-10-5-4-6-15(2,3)13(10)14(11)18/h5,7,11,13-14,18H,4,6,8H2,1-3H3,(H,16,17)/t11-,13?,14+/m0/s1
InChIKeyGNCWMCSOOYUYGR-JDZGAICCSA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds2

About 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid

3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid (PubChem CID 139583931) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid
PubChem CID139583931
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)[C@@H]1CC2=CCCC(C)(C)C2[C@@H]1O
InChIInChI=1S/C15H22O3/c1-9(7-12(16)17)11-8-10-5-4-6-15(2,3)13(10)14(11)18/h5,7,11,13-14,18H,4,6,8H2,1-3H3,(H,16,17)/t11-,13?,14+/m0/s1
InChIKeyGNCWMCSOOYUYGR-JDZGAICCSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid?
The IUPAC name of 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid (CID 139583931) is 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid.
What is the SMILES notation for 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid?
The canonical SMILES for 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid is CC(=CC(=O)O)[C@@H]1CC2=CCCC(C)(C)C2[C@@H]1O.
What is the InChIKey of 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid?
The InChIKey is GNCWMCSOOYUYGR-JDZGAICCSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(7-12(16)17)11-8-10-5-4-6-15(2,3)13(10)14(11)18/h5,7,11,13-14,18H,4,6,8H2,1-3H3,(H,16,17)/t11-,13?,14+/m0/s1.
What are the key properties of 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid?
3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-hydroxy-4,4-dimethyl-1,2,3,3a,5,6-hexahydroinden-2-yl]but-2-enoic acid is sourced from PubChem (CID 139583931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).