3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid

C15H20O3 — CID 162860026

IUPAC3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1CC2=C(C=O)CCC2C(C)C1)C(=O)O
InChIInChI=1S/C15H20O3/c1-9-5-11(6-10(2)15(17)18)7-14-12(8-16)3-4-13(9)14/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyBUFNXSBHQFRGAG-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds3

About 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid

3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid (PubChem CID 162860026) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid
PubChem CID162860026
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1CC2=C(C=O)CCC2C(C)C1)C(=O)O
InChIInChI=1S/C15H20O3/c1-9-5-11(6-10(2)15(17)18)7-14-12(8-16)3-4-13(9)14/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyBUFNXSBHQFRGAG-UHFFFAOYSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
CID 54062916
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
4-methylcyclohexene-1,2-dicarbaldehyde
CID 147376792
4-(2-carboxyprop-1-enyl)cyclohexane-1-carboxylic acid
CID 66772843
3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084326
2-methyl-3-(5-methyloxolan-3-yl)prop-2-enoic acid
CID 57006422
2,4-dimethylcyclohexene-1-carbaldehyde
CID 23505473
(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 130037426
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876
2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
CID 76685773

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid (CID 162860026) is 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid is CC(=CC1CC2=C(C=O)CCC2C(C)C1)C(=O)O.
What is the InChIKey of 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid?
The InChIKey is BUFNXSBHQFRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-11(6-10(2)15(17)18)7-14-12(8-16)3-4-13(9)14/h6,8-9,11,13H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid?
3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-7-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 162860026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).