4-methylcubane-1-carboxylic acid

C10H10O2 — CID 816875

IUPAC4-methylcubane-1-carboxylic acid
SMILESCC12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C10H10O2/c1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(11)12/h2-7H,1H3,(H,11,12)
InChIKeyHJLFFJDTNNBBTC-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.83
Rot. Bonds1

About 4-methylcubane-1-carboxylic acid

4-methylcubane-1-carboxylic acid (PubChem CID 816875) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-methylcubane-1-carboxylic acid.

Molecular Properties

Compound Name4-methylcubane-1-carboxylic acid
PubChem CID816875
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name4-methylcubane-1-carboxylic acid
SMILESCC12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C10H10O2/c1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(11)12/h2-7H,1H3,(H,11,12)
InChIKeyHJLFFJDTNNBBTC-UHFFFAOYSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylcubane-1-carboxylic acid?
The IUPAC name of 4-methylcubane-1-carboxylic acid (CID 816875) is 4-methylcubane-1-carboxylic acid.
What is the SMILES notation for 4-methylcubane-1-carboxylic acid?
The canonical SMILES for 4-methylcubane-1-carboxylic acid is CC12C3C4C1C1C2C3C41C(=O)O.
What is the InChIKey of 4-methylcubane-1-carboxylic acid?
The InChIKey is HJLFFJDTNNBBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(11)12/h2-7H,1H3,(H,11,12).
What are the key properties of 4-methylcubane-1-carboxylic acid?
4-methylcubane-1-carboxylic acid has a molecular weight of 162.19 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcubane-1-carboxylic acid is sourced from PubChem (CID 816875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).