2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid

C15H22O4 — CID 70037885

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(C(=O)O)C1CCCC2CCCCC21
InChIInChI=1S/C15H22O4/c1-9(14(16)17)13(15(18)19)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQFBMGHBSWPXUAT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.08
Rot. Bonds3

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid (PubChem CID 70037885) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid
PubChem CID70037885
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(C(=O)O)C1CCCC2CCCCC21
InChIInChI=1S/C15H22O4/c1-9(14(16)17)13(15(18)19)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQFBMGHBSWPXUAT-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid (CID 70037885) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid is CC(C(=O)O)=C(C(=O)O)C1CCCC2CCCCC21.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid?
The InChIKey is QFBMGHBSWPXUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(14(16)17)13(15(18)19)12-8-4-6-10-5-2-3-7-11(10)12/h10-12H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid has a molecular weight of 266.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 70037885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).