2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde

C11H18O2 — CID 89350582

IUPAC2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@@H](CC=O)[C@H]1C2
InChIInChI=1S/C11H18O2/c1-11(2)7-5-9(11)8(3-4-12)10(13)6-7/h4,7-10,13H,3,5-6H2,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyVTBCEOCPQWWVCY-AXTSPUMRSA-N
MW182.26 g/mol
LogP1.62
Rot. Bonds2

About 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde

2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde (PubChem CID 89350582) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
PubChem CID89350582
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@@H](CC=O)[C@H]1C2
InChIInChI=1S/C11H18O2/c1-11(2)7-5-9(11)8(3-4-12)10(13)6-7/h4,7-10,13H,3,5-6H2,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyVTBCEOCPQWWVCY-AXTSPUMRSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde?
The IUPAC name of 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde (CID 89350582) is 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde is CC1(C)[C@@H]2C[C@@H](O)[C@@H](CC=O)[C@H]1C2.
What is the InChIKey of 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde?
The InChIKey is VTBCEOCPQWWVCY-AXTSPUMRSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)7-5-9(11)8(3-4-12)10(13)6-7/h4,7-10,13H,3,5-6H2,1-2H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde?
2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde is sourced from PubChem (CID 89350582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).