(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde

C14H22O — CID 44517898

IUPAC(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde
SMILESCC1=C[C@]2(C=O)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C14H22O/c1-11-5-6-12-13(2,3)7-4-8-14(12,9-11)10-15/h9-10,12H,4-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyFLRYCFLHGYJHJS-JSGCOSHPSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde

(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde (PubChem CID 44517898) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde
PubChem CID44517898
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde
SMILESCC1=C[C@]2(C=O)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C14H22O/c1-11-5-6-12-13(2,3)7-4-8-14(12,9-11)10-15/h9-10,12H,4-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyFLRYCFLHGYJHJS-JSGCOSHPSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]ethanol
CID 15341881
(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820
(4aR,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 40561664
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
CID 11535664
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
3-(1,3-dimethylcyclohex-2-en-1-yl)-1,3-dimethylcyclohexene
CID 10751327
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
CID 162949127
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde?
The IUPAC name of (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde (CID 44517898) is (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde.
What is the SMILES notation for (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde?
The canonical SMILES for (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde is CC1=C[C@]2(C=O)CCCC(C)(C)[C@@H]2CC1.
What is the InChIKey of (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde?
The InChIKey is FLRYCFLHGYJHJS-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O/c1-11-5-6-12-13(2,3)7-4-8-14(12,9-11)10-15/h9-10,12H,4-8H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde?
(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carbaldehyde is sourced from PubChem (CID 44517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).