cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate

C32H54O3 — CID 159283799

IUPACcyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
SMILESC1CCCCC1.CC.CC.CC.CC(C)Oc1ccc(Cc2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24O3.C6H12.3C2H6/c1-14(2)20(21)23-19-11-7-17(8-12-19)13-16-5-9-18(10-6-16)22-15(3)4;1-2-4-6-5-3-1;3*1-2/h5-12,14-15H,13H2,1-4H3;1-6H2;3*1-2H3
InChIKeyKZGFMPYDYIQWAK-UHFFFAOYSA-N
MW486.78 g/mol
LogP10.05
Rot. Bonds6

About cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate

cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate (PubChem CID 159283799) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Namecyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
PubChem CID159283799
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Namecyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
SMILESC1CCCCC1.CC.CC.CC.CC(C)Oc1ccc(Cc2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C20H24O3.C6H12.3C2H6/c1-14(2)20(21)23-19-11-7-17(8-12-19)13-16-5-9-18(10-6-16)22-15(3)4;1-2-4-6-5-3-1;3*1-2/h5-12,14-15H,13H2,1-4H3;1-6H2;3*1-2H3
InChIKeyKZGFMPYDYIQWAK-UHFFFAOYSA-N
XLogP10.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 510.05
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-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane
CID 153355329
(4-propan-2-yloxyphenyl) 2,3-dimethylbutanoate
CID 68742934
[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate
CID 126492563
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
2-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 57248551
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947
2-[(4-propan-2-yloxyphenyl)methyl]phenol
CID 22145956
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate?
The IUPAC name of cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate (CID 159283799) is cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate is C1CCCCC1.CC.CC.CC.CC(C)Oc1ccc(Cc2ccc(OC(=O)C(C)C)cc2)cc1.
What is the InChIKey of cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate?
The InChIKey is KZGFMPYDYIQWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3.C6H12.3C2H6/c1-14(2)20(21)23-19-11-7-17(8-12-19)13-16-5-9-18(10-6-16)22-15(3)4;1-2-4-6-5-3-1;3*1-2/h5-12,14-15H,13H2,1-4H3;1-6H2;3*1-2H3.
What are the key properties of cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate?
cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate has a molecular weight of 486.78 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 159283799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).