3-(phenylmethoxymethyl)-2-propylpent-4-enal

C16H22O2 — CID 86086944

IUPAC3-(phenylmethoxymethyl)-2-propylpent-4-enal
SMILESC=CC(COCc1ccccc1)C(C=O)CCC
InChIInChI=1S/C16H22O2/c1-3-8-16(11-17)15(4-2)13-18-12-14-9-6-5-7-10-14/h4-7,9-11,15-16H,2-3,8,12-13H2,1H3
InChIKeyZHVKLHHIBDNDIZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.62
Rot. Bonds9

About 3-(phenylmethoxymethyl)-2-propylpent-4-enal

3-(phenylmethoxymethyl)-2-propylpent-4-enal (PubChem CID 86086944) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-2-propylpent-4-enal.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-2-propylpent-4-enal
PubChem CID86086944
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(phenylmethoxymethyl)-2-propylpent-4-enal
SMILESC=CC(COCc1ccccc1)C(C=O)CCC
InChIInChI=1S/C16H22O2/c1-3-8-16(11-17)15(4-2)13-18-12-14-9-6-5-7-10-14/h4-7,9-11,15-16H,2-3,8,12-13H2,1H3
InChIKeyZHVKLHHIBDNDIZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
[(2R)-2-[(1R)-1-methoxy-2-prop-2-enoxyethyl]but-3-enoxy]methylbenzene
CID 102578151
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal
CID 46218091

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-2-propylpent-4-enal?
The IUPAC name of 3-(phenylmethoxymethyl)-2-propylpent-4-enal (CID 86086944) is 3-(phenylmethoxymethyl)-2-propylpent-4-enal.
What is the SMILES notation for 3-(phenylmethoxymethyl)-2-propylpent-4-enal?
The canonical SMILES for 3-(phenylmethoxymethyl)-2-propylpent-4-enal is C=CC(COCc1ccccc1)C(C=O)CCC.
What is the InChIKey of 3-(phenylmethoxymethyl)-2-propylpent-4-enal?
The InChIKey is ZHVKLHHIBDNDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-8-16(11-17)15(4-2)13-18-12-14-9-6-5-7-10-14/h4-7,9-11,15-16H,2-3,8,12-13H2,1H3.
What are the key properties of 3-(phenylmethoxymethyl)-2-propylpent-4-enal?
3-(phenylmethoxymethyl)-2-propylpent-4-enal has a molecular weight of 246.35 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-2-propylpent-4-enal is sourced from PubChem (CID 86086944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).