4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate

C37H60O11 — CID 58027873

IUPAC4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate
SMILESCCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OC)c(C(=O)OCCCCCCO)c1
InChIInChI=1S/C37H60O11/c1-3-34(39)46-27-17-11-6-4-9-15-25-44-31-20-21-33(32(30-31)37(42)48-29-19-13-8-14-24-38)45-26-16-10-5-7-12-18-28-47-36(41)23-22-35(40)43-2/h20-21,30,38H,3-19,22-29H2,1-2H3
InChIKeyMYILWKMDDXAYGM-UHFFFAOYSA-N
MW680.88 g/mol
LogP7.28
Rot. Bonds31

About 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate

4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate (PubChem CID 58027873) has the molecular formula C37H60O11 and a molecular weight of 680.88 g/mol. Its IUPAC name is 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate
PubChem CID58027873
Molecular FormulaC37H60O11
Molecular Weight680.88 g/mol
Exact Mass680.41
IUPAC Name4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate
SMILESCCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OC)c(C(=O)OCCCCCCO)c1
InChIInChI=1S/C37H60O11/c1-3-34(39)46-27-17-11-6-4-9-15-25-44-31-20-21-33(32(30-31)37(42)48-29-19-13-8-14-24-38)45-26-16-10-5-7-12-18-28-47-36(41)23-22-35(40)43-2/h20-21,30,38H,3-19,22-29H2,1-2H3
InChIKeyMYILWKMDDXAYGM-UHFFFAOYSA-N
XLogP7.28
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
CID 58019660
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
9-hydroxynonyl propanoate
CID 90020173
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
2,5-didodecoxybenzoic acid
CID 168826367
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539

Frequently Asked Questions

What is the IUPAC name of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate (CID 58027873) is 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate is CCC(=O)OCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OC)c(C(=O)OCCCCCCO)c1.
What is the InChIKey of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate?
The InChIKey is MYILWKMDDXAYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O11/c1-3-34(39)46-27-17-11-6-4-9-15-25-44-31-20-21-33(32(30-31)37(42)48-29-19-13-8-14-24-38)45-26-16-10-5-7-12-18-28-47-36(41)23-22-35(40)43-2/h20-21,30,38H,3-19,22-29H2,1-2H3.
What are the key properties of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate?
4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate has a molecular weight of 680.88 g/mol, XLogP of 7.28, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate is sourced from PubChem (CID 58027873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).