[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate

C31H44O4 — CID 139775417

IUPAC[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C31H44O4/c1-2-3-4-5-6-7-8-9-24-34-29-22-16-27(17-23-29)31(33)35-30-20-14-26(15-21-30)11-10-25-12-18-28(32)19-13-25/h14-17,20-23,25,28,32H,2-13,18-19,24H2,1H3
InChIKeyNGKSOEODMSICFN-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.91
Rot. Bonds15

About [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate

[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate (PubChem CID 139775417) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
PubChem CID139775417
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C31H44O4/c1-2-3-4-5-6-7-8-9-24-34-29-22-16-27(17-23-29)31(33)35-30-20-14-26(15-21-30)11-10-25-12-18-28(32)19-13-25/h14-17,20-23,25,28,32H,2-13,18-19,24H2,1H3
InChIKeyNGKSOEODMSICFN-UHFFFAOYSA-N
XLogP7.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate (CID 139775417) is [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(O)CC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate?
The InChIKey is NGKSOEODMSICFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-2-3-4-5-6-7-8-9-24-34-29-22-16-27(17-23-29)31(33)35-30-20-14-26(15-21-30)11-10-25-12-18-28(32)19-13-25/h14-17,20-23,25,28,32H,2-13,18-19,24H2,1H3.
What are the key properties of [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate?
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate has a molecular weight of 480.69 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 139775417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).