4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate

C36H60O9 — CID 58019660

IUPAC4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
SMILESCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OCCC)c(C(=O)OCCCCCCO)c1
InChIInChI=1S/C36H60O9/c1-3-5-6-7-11-16-26-41-31-20-21-33(32(30-31)36(40)45-29-19-14-10-15-24-37)42-27-17-12-8-9-13-18-28-44-35(39)23-22-34(38)43-25-4-2/h20-21,30,37H,3-19,22-29H2,1-2H3
InChIKeyKHNXDPOZVDWZBL-UHFFFAOYSA-N
MW636.87 g/mol
LogP8.13
Rot. Bonds30

About 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate

4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate (PubChem CID 58019660) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
PubChem CID58019660
Molecular FormulaC36H60O9
Molecular Weight636.87 g/mol
Exact Mass636.42
IUPAC Name4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
SMILESCCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OCCC)c(C(=O)OCCCCCCO)c1
InChIInChI=1S/C36H60O9/c1-3-5-6-7-11-16-26-41-31-20-21-33(32(30-31)36(40)45-29-19-14-10-15-24-37)42-27-17-12-8-9-13-18-28-44-35(39)23-22-34(38)43-25-4-2/h20-21,30,37H,3-19,22-29H2,1-2H3
InChIKeyKHNXDPOZVDWZBL-UHFFFAOYSA-N
XLogP8.13
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-octoxyphenoxy]octyl] 1-O-propyl butanedioate with MolForge

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Related Compounds

4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate
CID 58027873
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
2,5-didodecoxybenzoic acid
CID 168826367
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
butyl 2,5-bis[[4-[2-[6-(6-hydroxyhexoxy)naphthalen-2-yl]ethynyl]benzoyl]oxy]benzoate
CID 168916997
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
dodecyl 2-dodecoxybenzoate
CID 57240468

Frequently Asked Questions

What is the IUPAC name of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate?
The IUPAC name of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate (CID 58019660) is 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate?
The canonical SMILES for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate is CCCCCCCCOc1ccc(OCCCCCCCCOC(=O)CCC(=O)OCCC)c(C(=O)OCCCCCCO)c1.
What is the InChIKey of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate?
The InChIKey is KHNXDPOZVDWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O9/c1-3-5-6-7-11-16-26-41-31-20-21-33(32(30-31)36(40)45-29-19-14-10-15-24-37)42-27-17-12-8-9-13-18-28-44-35(39)23-22-34(38)43-25-4-2/h20-21,30,37H,3-19,22-29H2,1-2H3.
What are the key properties of 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate?
4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate has a molecular weight of 636.87 g/mol, XLogP of 8.13, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate is sourced from PubChem (CID 58019660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).