(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

C15H24O — CID 14606293

IUPAC(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C=O)=C[C@H]21
InChIInChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h8-11,13-15H,4-7H2,1-3H3/t11-,13+,14+,15+/m1/s1
InChIKeyHHMDGGXYVUOCNT-UNQGMJICSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds2

About (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde (PubChem CID 14606293) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
PubChem CID14606293
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C=O)=C[C@H]21
InChIInChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h8-11,13-15H,4-7H2,1-3H3/t11-,13+,14+,15+/m1/s1
InChIKeyHHMDGGXYVUOCNT-UNQGMJICSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 44633377
(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 11390729
(1R)-1-methyl-2-propan-2-ylcyclobutane
CID 158704963
(1R,5S,6S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane
CID 143658128
1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 51035086
[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
CID 162999790
8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 14485903
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
cis-(1S,2S)-1-methyl-2-propan-2-ylcyclopentane
CID 59954464
1,2-dimethyl-3-propan-2-ylcyclopentane
CID 544190

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde?
The IUPAC name of (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde (CID 14606293) is (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde is CC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C=O)=C[C@H]21.
What is the InChIKey of (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde?
The InChIKey is HHMDGGXYVUOCNT-UNQGMJICSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h8-11,13-15H,4-7H2,1-3H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde?
(4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde has a molecular weight of 220.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8S,8aS)-5-methyl-8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 14606293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).