1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate

C35H54O10 — CID 59147863

IUPAC1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)c1cc(OC)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C35H54O10/c1-5-6-7-8-14-23-42-32(36)20-21-33(37)43-24-15-10-9-13-22-41-31-19-18-29(40-4)27-30(31)35(39)45-26-17-12-11-16-25-44-34(38)28(2)3/h18-19,27H,2,5-17,20-26H2,1,3-4H3
InChIKeyXTCZJAGJDLEIIX-UHFFFAOYSA-N
MW634.81 g/mol
LogP7.31
Rot. Bonds27

About 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate

1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate (PubChem CID 59147863) has the molecular formula C35H54O10 and a molecular weight of 634.81 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
PubChem CID59147863
Molecular FormulaC35H54O10
Molecular Weight634.81 g/mol
Exact Mass634.37
IUPAC Name1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)c1cc(OC)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCC
InChIInChI=1S/C35H54O10/c1-5-6-7-8-14-23-42-32(36)20-21-33(37)43-24-15-10-9-13-22-41-31-19-18-29(40-4)27-30(31)35(39)45-26-17-12-11-16-25-44-34(38)28(2)3/h18-19,27H,2,5-17,20-26H2,1,3-4H3
InChIKeyXTCZJAGJDLEIIX-UHFFFAOYSA-N
XLogP7.31
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
CID 58019660
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-(8-propanoyloxyoctoxy)phenoxy]octyl] 1-O-methyl butanedioate
CID 58027873
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
4-O-[6-[4-[6-[4-[6-[4-(5-ethyloctan-2-yl)phenoxy]hexoxy]-4-oxobutanoyl]oxyhexoxy]-3-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 163808580
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate (CID 59147863) is 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate is C=C(C)C(=O)OCCCCCCOC(=O)c1cc(OC)ccc1OCCCCCCOC(=O)CCC(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate?
The InChIKey is XTCZJAGJDLEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O10/c1-5-6-7-8-14-23-42-32(36)20-21-33(37)43-24-15-10-9-13-22-41-31-19-18-29(40-4)27-30(31)35(39)45-26-17-12-11-16-25-44-34(38)28(2)3/h18-19,27H,2,5-17,20-26H2,1,3-4H3.
What are the key properties of 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate?
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate has a molecular weight of 634.81 g/mol, XLogP of 7.31, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate is sourced from PubChem (CID 59147863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).