3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde

C11H18O2 — CID 175429669

IUPAC3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CCC(C=O)(CC1O)C2(C)C
InChIInChI=1S/C11H18O2/c1-9(2)10(3)4-5-11(9,7-12)6-8(10)13/h7-8,13H,4-6H2,1-3H3
InChIKeyJGNFHAFEAUHGNO-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds1

About 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde

3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 175429669) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID175429669
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CCC(C=O)(CC1O)C2(C)C
InChIInChI=1S/C11H18O2/c1-9(2)10(3)4-5-11(9,7-12)6-8(10)13/h7-8,13H,4-6H2,1-3H3
InChIKeyJGNFHAFEAUHGNO-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 130762416
1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 4633190
2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374672
(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98364011
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonitrile
CID 18801984
methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 98469716
N-(2-aminoethyl)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 102547257
1,5-dimethylbicyclo[3.2.1]octan-8-ol;formic acid
CID 70582524
benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 176891968
[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
CID 58520954

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde (CID 175429669) is 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde is CC12CCC(C=O)(CC1O)C2(C)C.
What is the InChIKey of 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is JGNFHAFEAUHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)10(3)4-5-11(9,7-12)6-8(10)13/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde?
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 175429669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).