(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

C19H30O — CID 163028991

IUPAC(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C(/C=O)C1
InChIInChI=1S/C19H30O/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-19)14-20/h7-8,10,14,17,19H,5-6,9,11-13H2,1-4H3/b16-8+,18-10+/t17-,19-/m1/s1
InChIKeyBOKICKKUMVGYBA-LBBUYANXSA-N
MW274.45 g/mol
LogP5.63
Rot. Bonds5

About (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (PubChem CID 163028991) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
PubChem CID163028991
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C(/C=O)C1
InChIInChI=1S/C19H30O/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-19)14-20/h7-8,10,14,17,19H,5-6,9,11-13H2,1-4H3/b16-8+,18-10+/t17-,19-/m1/s1
InChIKeyBOKICKKUMVGYBA-LBBUYANXSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.63
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

(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890853
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
5-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]hex-4-en-1-ol
CID 122522261
[2-(2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl)-6-methylhept-5-enyl] acetate
CID 162828692
(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
CID 162999007
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
(1S,2E,4S,7E)-1,7-dimethyl-4-(6-methylhept-5-en-2-yl)cyclodeca-2,7-dien-1-ol
CID 162933798
[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244

Frequently Asked Questions

What is the IUPAC name of (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The IUPAC name of (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (CID 163028991) is (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde.
What is the SMILES notation for (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The canonical SMILES for (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde is CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C(/C=O)C1.
What is the InChIKey of (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
The InChIKey is BOKICKKUMVGYBA-LBBUYANXSA-N. The full InChI is InChI=1S/C19H30O/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-19)14-20/h7-8,10,14,17,19H,5-6,9,11-13H2,1-4H3/b16-8+,18-10+/t17-,19-/m1/s1.
What are the key properties of (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde?
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde has a molecular weight of 274.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 163028991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).