(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal

C17H22O2 — CID 101152485

IUPAC(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal
SMILESC=C/C=C/[C@@H](CCCC=O)COCc1ccccc1
InChIInChI=1S/C17H22O2/c1-2-3-9-16(12-7-8-13-18)14-19-15-17-10-5-4-6-11-17/h2-6,9-11,13,16H,1,7-8,12,14-15H2/b9-3+/t16-/m0/s1
InChIKeyNCVIHPSZKHWVPB-CFZDNBDDSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds10

About (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal

(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal (PubChem CID 101152485) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal.

Molecular Properties

Compound Name(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal
PubChem CID101152485
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal
SMILESC=C/C=C/[C@@H](CCCC=O)COCc1ccccc1
InChIInChI=1S/C17H22O2/c1-2-3-9-16(12-7-8-13-18)14-19-15-17-10-5-4-6-11-17/h2-6,9-11,13,16H,1,7-8,12,14-15H2/b9-3+/t16-/m0/s1
InChIKeyNCVIHPSZKHWVPB-CFZDNBDDSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyethyl)hex-5-enal
CID 139530154
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
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CID 25269716
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944

Frequently Asked Questions

What is the IUPAC name of (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal?
The IUPAC name of (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal (CID 101152485) is (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal.
What is the SMILES notation for (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal?
The canonical SMILES for (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal is C=C/C=C/[C@@H](CCCC=O)COCc1ccccc1.
What is the InChIKey of (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal?
The InChIKey is NCVIHPSZKHWVPB-CFZDNBDDSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-9-16(12-7-8-13-18)14-19-15-17-10-5-4-6-11-17/h2-6,9-11,13,16H,1,7-8,12,14-15H2/b9-3+/t16-/m0/s1.
What are the key properties of (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal?
(5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal has a molecular weight of 258.36 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-5-(phenylmethoxymethyl)nona-6,8-dienal is sourced from PubChem (CID 101152485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).