[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate

C30H42O6S — CID 143467719

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
SMILESC=CS(O)(O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H42O6S/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-30(31)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-37(32,33)4-2/h4,14-21,24-25,32-33H,2-3,5-13,22-23H2,1H3
InChIKeyOZWBTBSNSZXXPD-UHFFFAOYSA-N
MW530.73 g/mol
LogP8.74
Rot. Bonds15

About [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate

[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate (PubChem CID 143467719) has the molecular formula C30H42O6S and a molecular weight of 530.73 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
PubChem CID143467719
Molecular FormulaC30H42O6S
Molecular Weight530.73 g/mol
Exact Mass530.27
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
SMILESC=CS(O)(O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C30H42O6S/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-30(31)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-37(32,33)4-2/h4,14-21,24-25,32-33H,2-3,5-13,22-23H2,1H3
InChIKeyOZWBTBSNSZXXPD-UHFFFAOYSA-N
XLogP8.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate (CID 143467719) is [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate is C=CS(O)(O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate?
The InChIKey is OZWBTBSNSZXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6S/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-30(31)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-37(32,33)4-2/h4,14-21,24-25,32-33H,2-3,5-13,22-23H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate has a molecular weight of 530.73 g/mol, XLogP of 8.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate is sourced from PubChem (CID 143467719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).