[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate

C30H42O3 — CID 67912894

IUPAC[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
SMILESCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C30H42O3/c1-4-6-24-7-9-25(10-8-24)11-12-26-13-17-29(18-14-26)33-30(31)27-15-19-28(20-16-27)32-22-21-23(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3
InChIKeyYWXYUUTVAIIXNN-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.26
Rot. Bonds12

About [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate

[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate (PubChem CID 67912894) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
PubChem CID67912894
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
SMILESCCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C30H42O3/c1-4-6-24-7-9-25(10-8-24)11-12-26-13-17-29(18-14-26)33-30(31)27-15-19-28(20-16-27)32-22-21-23(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3
InChIKeyYWXYUUTVAIIXNN-UHFFFAOYSA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54218988
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate?
The IUPAC name of [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate (CID 67912894) is [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate.
What is the SMILES notation for [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate?
The canonical SMILES for [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate is CCCC1CCC(CCc2ccc(OC(=O)c3ccc(OCCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate?
The InChIKey is YWXYUUTVAIIXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-4-6-24-7-9-25(10-8-24)11-12-26-13-17-29(18-14-26)33-30(31)27-15-19-28(20-16-27)32-22-21-23(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3.
What are the key properties of [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate?
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate has a molecular weight of 450.66 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate is sourced from PubChem (CID 67912894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).