[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate

C17H34O5 — CID 161233953

IUPAC[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate
SMILESCCCCOCCCCCC(=O)OCC(CCOC)COC
InChIInChI=1S/C17H34O5/c1-4-5-11-21-12-8-6-7-9-17(18)22-15-16(14-20-3)10-13-19-2/h16H,4-15H2,1-3H3
InChIKeyUZCUVAHLDQZRHW-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.21
Rot. Bonds16

About [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate

[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate (PubChem CID 161233953) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate.

Molecular Properties

Compound Name[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate
PubChem CID161233953
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate
SMILESCCCCOCCCCCC(=O)OCC(CCOC)COC
InChIInChI=1S/C17H34O5/c1-4-5-11-21-12-8-6-7-9-17(18)22-15-16(14-20-3)10-13-19-2/h16H,4-15H2,1-3H3
InChIKeyUZCUVAHLDQZRHW-UHFFFAOYSA-N
XLogP3.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
5-O-[2-(2-methoxyethyl)hexyl] 1-O-propyl pentanedioate
CID 91706348
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
[4-(3-methoxypropoxy)-2-tetradecanoyloxybutyl] tetradecanoate
CID 155619177
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
ethyl 16-butoxyhexadecanoate
CID 56991029

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate?
The IUPAC name of [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate (CID 161233953) is [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate.
What is the SMILES notation for [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate?
The canonical SMILES for [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate is CCCCOCCCCCC(=O)OCC(CCOC)COC.
What is the InChIKey of [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate?
The InChIKey is UZCUVAHLDQZRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-4-5-11-21-12-8-6-7-9-17(18)22-15-16(14-20-3)10-13-19-2/h16H,4-15H2,1-3H3.
What are the key properties of [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate?
[4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate has a molecular weight of 318.45 g/mol, XLogP of 3.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(methoxymethyl)butyl] 6-butoxyhexanoate is sourced from PubChem (CID 161233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).