methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate

C20H28O4 — CID 164834256

IUPACmethyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(C2CCC(C)(C)CC2)ccc1C)C(=O)OC
InChIInChI=1S/C20H28O4/c1-14-6-7-16(15-8-10-20(2,3)11-9-15)12-17(14)24-18(13-22-4)19(21)23-5/h6-7,12-13,15H,8-11H2,1-5H3/b18-13-
InChIKeyWSNWVXDAVWDFHK-AQTBWJFISA-N
MW332.44 g/mol
LogP4.72
Rot. Bonds5

About methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate (PubChem CID 164834256) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate
PubChem CID164834256
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(C2CCC(C)(C)CC2)ccc1C)C(=O)OC
InChIInChI=1S/C20H28O4/c1-14-6-7-16(15-8-10-20(2,3)11-9-15)12-17(14)24-18(13-22-4)19(21)23-5/h6-7,12-13,15H,8-11H2,1-5H3/b18-13-
InChIKeyWSNWVXDAVWDFHK-AQTBWJFISA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate (CID 164834256) is methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(C2CCC(C)(C)CC2)ccc1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
The InChIKey is WSNWVXDAVWDFHK-AQTBWJFISA-N. The full InChI is InChI=1S/C20H28O4/c1-14-6-7-16(15-8-10-20(2,3)11-9-15)12-17(14)24-18(13-22-4)19(21)23-5/h6-7,12-13,15H,8-11H2,1-5H3/b18-13-.
What are the key properties of methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[5-(4,4-dimethylcyclohexyl)-2-methylphenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 164834256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).