[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate

C30H38O5 — CID 118100050

IUPAC[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCOc1ccc(CCC(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H38O5/c1-3-6-23-7-12-25(13-8-23)26-14-18-28(19-15-26)35-30(32)20-11-24-9-16-27(17-10-24)33-21-5-22-34-29(31)4-2/h4,9-10,14-19,23,25H,2-3,5-8,11-13,20-22H2,1H3
InChIKeyBRTUHRDUEWTISA-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.80
Rot. Bonds13

About [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate

[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate (PubChem CID 118100050) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
PubChem CID118100050
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCOc1ccc(CCC(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H38O5/c1-3-6-23-7-12-25(13-8-23)26-14-18-28(19-15-26)35-30(32)20-11-24-9-16-27(17-10-24)33-21-5-22-34-29(31)4-2/h4,9-10,14-19,23,25H,2-3,5-8,11-13,20-22H2,1H3
InChIKeyBRTUHRDUEWTISA-UHFFFAOYSA-N
XLogP6.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate with MolForge

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
CID 59747450
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
CID 121343175

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate (CID 118100050) is [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate is C=CC(=O)OCCCOc1ccc(CCC(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?
The InChIKey is BRTUHRDUEWTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5/c1-3-6-23-7-12-25(13-8-23)26-14-18-28(19-15-26)35-30(32)20-11-24-9-16-27(17-10-24)33-21-5-22-34-29(31)4-2/h4,9-10,14-19,23,25H,2-3,5-8,11-13,20-22H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate has a molecular weight of 478.63 g/mol, XLogP of 6.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate is sourced from PubChem (CID 118100050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).