[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C31H40O5 — CID 18730743

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H40O5/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-30(32)4-2/h4,14-21,24-25H,2-3,5-13,22-23H2,1H3
InChIKeyYRCRSTBFFALONF-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.65
Rot. Bonds14

About [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 18730743) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID18730743
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C31H40O5/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-30(32)4-2/h4,14-21,24-25H,2-3,5-13,22-23H2,1H3
InChIKeyYRCRSTBFFALONF-UHFFFAOYSA-N
XLogP7.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.65
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 18730743) is [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is YRCRSTBFFALONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-30(32)4-2/h4,14-21,24-25H,2-3,5-13,22-23H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 492.66 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 18730743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).