ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate

C30H46O3 — CID 91541840

IUPACethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate
SMILESCC.CC.COc1ccc(C(C)(C)C2CCC(C)(Cc3ccc(OC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C26H34O3.2C2H6/c1-19(27)29-24-10-6-20(7-11-24)18-26(4)16-14-22(15-17-26)25(2,3)21-8-12-23(28-5)13-9-21;2*1-2/h6-13,22H,14-18H2,1-5H3;2*1-2H3
InChIKeyGSDZGTIOLDBLBD-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.39
Rot. Bonds6

About ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate

ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate (PubChem CID 91541840) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate.

Molecular Properties

Compound Nameethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate
PubChem CID91541840
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Nameethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate
SMILESCC.CC.COc1ccc(C(C)(C)C2CCC(C)(Cc3ccc(OC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C26H34O3.2C2H6/c1-19(27)29-24-10-6-20(7-11-24)18-26(4)16-14-22(15-17-26)25(2,3)21-8-12-23(28-5)13-9-21;2*1-2/h6-13,22H,14-18H2,1-5H3;2*1-2H3
InChIKeyGSDZGTIOLDBLBD-UHFFFAOYSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.39
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

ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
CID 159885894

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate?
The IUPAC name of ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate (CID 91541840) is ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate.
What is the SMILES notation for ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate?
The canonical SMILES for ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate is CC.CC.COc1ccc(C(C)(C)C2CCC(C)(Cc3ccc(OC(C)=O)cc3)CC2)cc1.
What is the InChIKey of ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate?
The InChIKey is GSDZGTIOLDBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3.2C2H6/c1-19(27)29-24-10-6-20(7-11-24)18-26(4)16-14-22(15-17-26)25(2,3)21-8-12-23(28-5)13-9-21;2*1-2/h6-13,22H,14-18H2,1-5H3;2*1-2H3.
What are the key properties of ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate?
ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate has a molecular weight of 454.70 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[4-[2-(4-methoxyphenyl)propan-2-yl]-1-methylcyclohexyl]methyl]phenyl] acetate is sourced from PubChem (CID 91541840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).