3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

C11H18O2 — CID 165386299

IUPAC3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CC2CC(C1)C2(C)C
InChIInChI=1S/C11H18O2/c1-10(2)7-4-8(10)6-11(3,5-7)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyDNSRLUVMWRDLJZ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.53
Rot. Bonds1

About 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 165386299) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID165386299
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CC2CC(C1)C2(C)C
InChIInChI=1S/C11H18O2/c1-10(2)7-4-8(10)6-11(3,5-7)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyDNSRLUVMWRDLJZ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (CID 165386299) is 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is CC1(C(=O)O)CC2CC(C1)C2(C)C.
What is the InChIKey of 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is DNSRLUVMWRDLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)7-4-8(10)6-11(3,5-7)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 165386299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).