2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid

C16H20O4 — CID 19835399

IUPAC2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid
SMILESCC1=CC2=CC(=C(C(=O)O)C(=O)O)CC(C)(C)C2CC1
InChIInChI=1S/C16H20O4/c1-9-4-5-12-10(6-9)7-11(8-16(12,2)3)13(14(17)18)15(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIRBASXAMZFKVCB-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.16
Rot. Bonds2

About 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid

2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid (PubChem CID 19835399) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid
PubChem CID19835399
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid
SMILESCC1=CC2=CC(=C(C(=O)O)C(=O)O)CC(C)(C)C2CC1
InChIInChI=1S/C16H20O4/c1-9-4-5-12-10(6-9)7-11(8-16(12,2)3)13(14(17)18)15(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIRBASXAMZFKVCB-UHFFFAOYSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid?
The IUPAC name of 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid (CID 19835399) is 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid.
What is the SMILES notation for 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid?
The canonical SMILES for 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid is CC1=CC2=CC(=C(C(=O)O)C(=O)O)CC(C)(C)C2CC1.
What is the InChIKey of 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid?
The InChIKey is IRBASXAMZFKVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9-4-5-12-10(6-9)7-11(8-16(12,2)3)13(14(17)18)15(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid?
2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid has a molecular weight of 276.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioic acid is sourced from PubChem (CID 19835399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).