[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate

C37H52O9 — CID 123552475

IUPAC[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CCC(COC(=O)C=Cc2ccc(OC(=O)C3CCC(OCCCCCOCC4(C)COC4)CC3)cc2)CC1
InChIInChI=1S/C37H52O9/c1-3-34(38)44-23-29-7-9-30(10-8-29)24-45-35(39)20-13-28-11-16-33(17-12-28)46-36(40)31-14-18-32(19-15-31)43-22-6-4-5-21-41-25-37(2)26-42-27-37/h3,11-13,16-17,20,29-32H,1,4-10,14-15,18-19,21-27H2,2H3
InChIKeyUTAIVFJXEFOHNZ-UHFFFAOYSA-N
MW640.81 g/mol
LogP6.48
Rot. Bonds18

About [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate

[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate (PubChem CID 123552475) has the molecular formula C37H52O9 and a molecular weight of 640.81 g/mol. Its IUPAC name is [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
PubChem CID123552475
Molecular FormulaC37H52O9
Molecular Weight640.81 g/mol
Exact Mass640.36
IUPAC Name[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CCC(COC(=O)C=Cc2ccc(OC(=O)C3CCC(OCCCCCOCC4(C)COC4)CC3)cc2)CC1
InChIInChI=1S/C37H52O9/c1-3-34(38)44-23-29-7-9-30(10-8-29)24-45-35(39)20-13-28-11-16-33(17-12-28)46-36(40)31-14-18-32(19-15-31)43-22-6-4-5-21-41-25-37(2)26-42-27-37/h3,11-13,16-17,20,29-32H,1,4-10,14-15,18-19,21-27H2,2H3
InChIKeyUTAIVFJXEFOHNZ-UHFFFAOYSA-N
XLogP6.48
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660
1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
CID 68611620
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656
[4-[[4-(4-prop-2-enoyloxybutoxy)phenoxy]methoxy]phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59741740
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate (CID 123552475) is [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate is C=CC(=O)OCC1CCC(COC(=O)C=Cc2ccc(OC(=O)C3CCC(OCCCCCOCC4(C)COC4)CC3)cc2)CC1.
What is the InChIKey of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The InChIKey is UTAIVFJXEFOHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O9/c1-3-34(38)44-23-29-7-9-30(10-8-29)24-45-35(39)20-13-28-11-16-33(17-12-28)46-36(40)31-14-18-32(19-15-31)43-22-6-4-5-21-41-25-37(2)26-42-27-37/h3,11-13,16-17,20,29-32H,1,4-10,14-15,18-19,21-27H2,2H3.
What are the key properties of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 6.48, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 123552475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).