2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde

C12H17ClO — CID 10822460

IUPAC2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde
SMILESC[C@H]1C(Cl)=C[C@H]2C[C@@H]1C[C@@]2(C)CC=O
InChIInChI=1S/C12H17ClO/c1-8-9-5-10(6-11(8)13)12(2,7-9)3-4-14/h4,6,8-10H,3,5,7H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyUBFWNCZXAXKIDD-DNRKLUKYSA-N
MW212.72 g/mol
LogP3.38
Rot. Bonds2

About 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde

2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde (PubChem CID 10822460) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde
PubChem CID10822460
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde
SMILESC[C@H]1C(Cl)=C[C@H]2C[C@@H]1C[C@@]2(C)CC=O
InChIInChI=1S/C12H17ClO/c1-8-9-5-10(6-11(8)13)12(2,7-9)3-4-14/h4,6,8-10H,3,5,7H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyUBFWNCZXAXKIDD-DNRKLUKYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde (CID 10822460) is 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde is C[C@H]1C(Cl)=C[C@H]2C[C@@H]1C[C@@]2(C)CC=O.
What is the InChIKey of 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde?
The InChIKey is UBFWNCZXAXKIDD-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-8-9-5-10(6-11(8)13)12(2,7-9)3-4-14/h4,6,8-10H,3,5,7H2,1-2H3/t8-,9-,10-,12-/m1/s1.
What are the key properties of 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde?
2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde has a molecular weight of 212.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R,6S)-3-chloro-2,6-dimethyl-6-bicyclo[3.2.1]oct-3-enyl]acetaldehyde is sourced from PubChem (CID 10822460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).