[2-formyl-5-(phenylmethoxymethyl)heptyl] formate

C17H24O4 — CID 174314912

IUPAC[2-formyl-5-(phenylmethoxymethyl)heptyl] formate
SMILESCCC(CCC(C=O)COC=O)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-2-15(8-9-17(10-18)13-21-14-19)11-20-12-16-6-4-3-5-7-16/h3-7,10,14-15,17H,2,8-9,11-13H2,1H3
InChIKeyJLJLAKGEVQYMHM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.00
Rot. Bonds12

About [2-formyl-5-(phenylmethoxymethyl)heptyl] formate

[2-formyl-5-(phenylmethoxymethyl)heptyl] formate (PubChem CID 174314912) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2-formyl-5-(phenylmethoxymethyl)heptyl] formate.

Molecular Properties

Compound Name[2-formyl-5-(phenylmethoxymethyl)heptyl] formate
PubChem CID174314912
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[2-formyl-5-(phenylmethoxymethyl)heptyl] formate
SMILESCCC(CCC(C=O)COC=O)COCc1ccccc1
InChIInChI=1S/C17H24O4/c1-2-15(8-9-17(10-18)13-21-14-19)11-20-12-16-6-4-3-5-7-16/h3-7,10,14-15,17H,2,8-9,11-13H2,1H3
InChIKeyJLJLAKGEVQYMHM-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
2-fluorobutoxymethylbenzene
CID 121368179
3-[4-(2-ethylhexoxymethyl)phenyl]prop-2-enoic acid
CID 76996157
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759

Frequently Asked Questions

What is the IUPAC name of [2-formyl-5-(phenylmethoxymethyl)heptyl] formate?
The IUPAC name of [2-formyl-5-(phenylmethoxymethyl)heptyl] formate (CID 174314912) is [2-formyl-5-(phenylmethoxymethyl)heptyl] formate.
What is the SMILES notation for [2-formyl-5-(phenylmethoxymethyl)heptyl] formate?
The canonical SMILES for [2-formyl-5-(phenylmethoxymethyl)heptyl] formate is CCC(CCC(C=O)COC=O)COCc1ccccc1.
What is the InChIKey of [2-formyl-5-(phenylmethoxymethyl)heptyl] formate?
The InChIKey is JLJLAKGEVQYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-15(8-9-17(10-18)13-21-14-19)11-20-12-16-6-4-3-5-7-16/h3-7,10,14-15,17H,2,8-9,11-13H2,1H3.
What are the key properties of [2-formyl-5-(phenylmethoxymethyl)heptyl] formate?
[2-formyl-5-(phenylmethoxymethyl)heptyl] formate has a molecular weight of 292.38 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-5-(phenylmethoxymethyl)heptyl] formate is sourced from PubChem (CID 174314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).