(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde

C19H24O — CID 44586777

IUPAC(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C19H24O/c1-3-4-6-11-18-15(2)12-13-17(14-20)19(18)16-9-7-5-8-10-16/h5,7-10,12-14,18-19H,3-4,6,11H2,1-2H3/t18-,19+/m0/s1
InChIKeyFZJBVGCYNYLPQW-RBUKOAKNSA-N
MW268.40 g/mol
LogP5.05
Rot. Bonds6

About (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde

(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 44586777) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID44586777
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccccc1
InChIInChI=1S/C19H24O/c1-3-4-6-11-18-15(2)12-13-17(14-20)19(18)16-9-7-5-8-10-16/h5,7-10,12-14,18-19H,3-4,6,11H2,1-2H3/t18-,19+/m0/s1
InChIKeyFZJBVGCYNYLPQW-RBUKOAKNSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 74335658
(3S,4R)-4-pentyl-3-phenyloxolan-2-one
CID 102094914
2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
CID 102192645
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
(6R)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 101450400
(3R,4R)-4-pentyl-3-phenyl-6-(trichloromethyl)-3,4-dihydropyran-2-one
CID 134951603
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
2-undecyl-2H-chromene-3-carbaldehyde
CID 18185237
3-butyl-1-(hydroxymethyl)-4-phenylazetidin-2-one
CID 11776163
cis-(3R,4S)-3-butyl-2,2-dimethyl-4-phenylcyclobutan-1-one
CID 10889734
[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
(3R,4S)-4-butyl-3-phenyloxolan-2-one
CID 12063781

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde (CID 44586777) is (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde is CCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccccc1.
What is the InChIKey of (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is FZJBVGCYNYLPQW-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24O/c1-3-4-6-11-18-15(2)12-13-17(14-20)19(18)16-9-7-5-8-10-16/h5,7-10,12-14,18-19H,3-4,6,11H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde?
(5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 268.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4-methyl-5-pentyl-6-phenylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 44586777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).