3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate

C18H26O6 — CID 122550535

IUPAC3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
SMILESCOCCCCCCOc1ccc(C(=O)OCCCOC=O)cc1
InChIInChI=1S/C18H26O6/c1-21-11-4-2-3-5-13-23-17-9-7-16(8-10-17)18(20)24-14-6-12-22-15-19/h7-10,15H,2-6,11-14H2,1H3
InChIKeyFSNHMIAGRYAFEF-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.99
Rot. Bonds14

About 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate

3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate (PubChem CID 122550535) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate.

Molecular Properties

Compound Name3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
PubChem CID122550535
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
SMILESCOCCCCCCOc1ccc(C(=O)OCCCOC=O)cc1
InChIInChI=1S/C18H26O6/c1-21-11-4-2-3-5-13-23-17-9-7-16(8-10-17)18(20)24-14-6-12-22-15-19/h7-10,15H,2-6,11-14H2,1H3
InChIKeyFSNHMIAGRYAFEF-UHFFFAOYSA-N
XLogP2.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-formyloxypentyl 4-(4-methoxybutoxy)benzoate
CID 90194224
2-methoxyethyl 4-decoxybenzoate
CID 54021370
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
4-(4-formyloxybutoxy)benzoic acid
CID 143677137
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
6-(4-methylphenoxy)hexyl formate
CID 143732521

Frequently Asked Questions

What is the IUPAC name of 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate?
The IUPAC name of 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate (CID 122550535) is 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate.
What is the SMILES notation for 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate?
The canonical SMILES for 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate is COCCCCCCOc1ccc(C(=O)OCCCOC=O)cc1.
What is the InChIKey of 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate?
The InChIKey is FSNHMIAGRYAFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-21-11-4-2-3-5-13-23-17-9-7-16(8-10-17)18(20)24-14-6-12-22-15-19/h7-10,15H,2-6,11-14H2,1H3.
What are the key properties of 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate?
3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate has a molecular weight of 338.40 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate is sourced from PubChem (CID 122550535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).