6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate

C40H50O6 — CID 143211190

IUPAC6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCCCCCOc2ccc(/C=C/C(=O)OCCCCOc3ccc(C4CCCCC4)cc3)cc2)c1
InChIInChI=1S/C40H50O6/c1-31-28-32(2)30-36(29-31)40(42)46-27-9-4-3-8-24-43-37-19-14-33(15-20-37)16-23-39(41)45-26-11-10-25-44-38-21-17-35(18-22-38)34-12-6-5-7-13-34/h14-23,28-30,34H,3-13,24-27H2,1-2H3/b23-16+
InChIKeyUXRDVCNXUBWPQS-XQNSMLJCSA-N
MW626.83 g/mol
LogP9.56
Rot. Bonds18

About 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate

6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate (PubChem CID 143211190) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate
PubChem CID143211190
Molecular FormulaC40H50O6
Molecular Weight626.83 g/mol
Exact Mass626.36
IUPAC Name6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCCCCCOc2ccc(/C=C/C(=O)OCCCCOc3ccc(C4CCCCC4)cc3)cc2)c1
InChIInChI=1S/C40H50O6/c1-31-28-32(2)30-36(29-31)40(42)46-27-9-4-3-8-24-43-37-19-14-33(15-20-37)16-23-39(41)45-26-11-10-25-44-38-21-17-35(18-22-38)34-12-6-5-7-13-34/h14-23,28-30,34H,3-13,24-27H2,1-2H3/b23-16+
InChIKeyUXRDVCNXUBWPQS-XQNSMLJCSA-N
XLogP9.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765
6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
CID 59217453
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
CID 143211192
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
CID 87514723
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate?
The IUPAC name of 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate (CID 143211190) is 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate.
What is the SMILES notation for 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate?
The canonical SMILES for 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCCCCCOc2ccc(/C=C/C(=O)OCCCCOc3ccc(C4CCCCC4)cc3)cc2)c1.
What is the InChIKey of 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate?
The InChIKey is UXRDVCNXUBWPQS-XQNSMLJCSA-N. The full InChI is InChI=1S/C40H50O6/c1-31-28-32(2)30-36(29-31)40(42)46-27-9-4-3-8-24-43-37-19-14-33(15-20-37)16-23-39(41)45-26-11-10-25-44-38-21-17-35(18-22-38)34-12-6-5-7-13-34/h14-23,28-30,34H,3-13,24-27H2,1-2H3/b23-16+.
What are the key properties of 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate?
6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate has a molecular weight of 626.83 g/mol, XLogP of 9.56, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate is sourced from PubChem (CID 143211190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).