2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde

C16H28O — CID 87129390

IUPAC2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde
SMILESCC1CC2CCCC(C)(C)C2CC1(C)CC=O
InChIInChI=1S/C16H28O/c1-12-10-13-6-5-7-15(2,3)14(13)11-16(12,4)8-9-17/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyRPBCQWYMVIEBQB-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.45
Rot. Bonds2

About 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde

2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde (PubChem CID 87129390) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde
PubChem CID87129390
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde
SMILESCC1CC2CCCC(C)(C)C2CC1(C)CC=O
InChIInChI=1S/C16H28O/c1-12-10-13-6-5-7-15(2,3)14(13)11-16(12,4)8-9-17/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyRPBCQWYMVIEBQB-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.45
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-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde?
The IUPAC name of 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde (CID 87129390) is 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde?
The canonical SMILES for 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde is CC1CC2CCCC(C)(C)C2CC1(C)CC=O.
What is the InChIKey of 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde?
The InChIKey is RPBCQWYMVIEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-12-10-13-6-5-7-15(2,3)14(13)11-16(12,4)8-9-17/h9,12-14H,5-8,10-11H2,1-4H3.
What are the key properties of 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde?
2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde has a molecular weight of 236.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde is sourced from PubChem (CID 87129390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).