ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate

C33H46O4 — CID 160827399

IUPACethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccccc2)CC1.CCOC(=O)CC1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H24O2.C16H22O2/c1-3-19-17(18)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h4-8,13-14,16H,3,9-12H2,1-2H3;3-7,13,15H,2,8-12H2,1H3
InChIKeySGJBFBBBXRRRFV-UHFFFAOYSA-N
MW506.73 g/mol
LogP8.07
Rot. Bonds8

About ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate

ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate (PubChem CID 160827399) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
PubChem CID160827399
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Nameethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccccc2)CC1.CCOC(=O)CC1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H24O2.C16H22O2/c1-3-19-17(18)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h4-8,13-14,16H,3,9-12H2,1-2H3;3-7,13,15H,2,8-12H2,1H3
InChIKeySGJBFBBBXRRRFV-UHFFFAOYSA-N
XLogP8.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate?
The IUPAC name of ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate (CID 160827399) is ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate?
The canonical SMILES for ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate is CCOC(=O)C(C)C1CCC(c2ccccc2)CC1.CCOC(=O)CC1CCC(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate?
The InChIKey is SGJBFBBBXRRRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C16H22O2/c1-3-19-17(18)13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h4-8,13-14,16H,3,9-12H2,1-2H3;3-7,13,15H,2,8-12H2,1H3.
What are the key properties of ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate?
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate has a molecular weight of 506.73 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate is sourced from PubChem (CID 160827399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).