5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde

C19H30O — CID 123941390

IUPAC5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC(C)=CCCC(C)=CCC1C(C)=CCC(C=O)C1C
InChIInChI=1S/C19H30O/c1-14(2)7-6-8-15(3)9-12-19-16(4)10-11-18(13-20)17(19)5/h7,9-10,13,17-19H,6,8,11-12H2,1-5H3
InChIKeyNOJXHUUURCGSJV-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.49
Rot. Bonds6

About 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde

5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 123941390) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID123941390
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC(C)=CCCC(C)=CCC1C(C)=CCC(C=O)C1C
InChIInChI=1S/C19H30O/c1-14(2)7-6-8-15(3)9-12-19-16(4)10-11-18(13-20)17(19)5/h7,9-10,13,17-19H,6,8,11-12H2,1-5H3
InChIKeyNOJXHUUURCGSJV-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.49
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-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
4,6,6-trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-ol
CID 78412146
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
(E)-4-methyl-6-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)hex-4-enal
CID 10060293
(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674660
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one
CID 123356731
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
CID 89216286
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
CID 57035908
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopent-2-en-1-one
CID 132508959

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde (CID 123941390) is 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde is CC(C)=CCCC(C)=CCC1C(C)=CCC(C=O)C1C.
What is the InChIKey of 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is NOJXHUUURCGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-14(2)7-6-8-15(3)9-12-19-16(4)10-11-18(13-20)17(19)5/h7,9-10,13,17-19H,6,8,11-12H2,1-5H3.
What are the key properties of 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde?
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 274.45 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 123941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).