2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal

C16H25F3O2 — CID 174551921

IUPAC2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
SMILESCC1CC(C)C2CCCC(CC(O)(C=O)C(F)(F)F)C2C1
InChIInChI=1S/C16H25F3O2/c1-10-6-11(2)13-5-3-4-12(14(13)7-10)8-15(21,9-20)16(17,18)19/h9-14,21H,3-8H2,1-2H3
InChIKeyBJELTGLCZLGJOO-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.97
Rot. Bonds3

About 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal

2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal (PubChem CID 174551921) has the molecular formula C16H25F3O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal.

Molecular Properties

Compound Name2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
PubChem CID174551921
Molecular FormulaC16H25F3O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
SMILESCC1CC(C)C2CCCC(CC(O)(C=O)C(F)(F)F)C2C1
InChIInChI=1S/C16H25F3O2/c1-10-6-11(2)13-5-3-4-12(14(13)7-10)8-15(21,9-20)16(17,18)19/h9-14,21H,3-8H2,1-2H3
InChIKeyBJELTGLCZLGJOO-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal with MolForge

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Related Compounds

(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 174288335
3,3,3-Trifluoro-2-[(6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-2-hydroxypropanal
CID 174537535
2-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
CID 174537537
2-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
CID 175190334
Hydroxy trans-decalin aldehyde
CID 171392739
1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
CID 141410341
1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde
CID 10586805
4-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-hydroxy-2-methylbutanal
CID 10827667
2-(3,4-Dimethylcyclohexyl)-2-hydroxypropanal
CID 66038858

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The IUPAC name of 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal (CID 174551921) is 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal.
What is the SMILES notation for 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The canonical SMILES for 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal is CC1CC(C)C2CCCC(CC(O)(C=O)C(F)(F)F)C2C1.
What is the InChIKey of 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
The InChIKey is BJELTGLCZLGJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O2/c1-10-6-11(2)13-5-3-4-12(14(13)7-10)8-15(21,9-20)16(17,18)19/h9-14,21H,3-8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal?
2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal has a molecular weight of 306.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal is sourced from PubChem (CID 174551921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).