methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate

C17H28O4 — CID 70994714

IUPACmethyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(C)(/C=C/CC2(C)OCCO2)CC1
InChIInChI=1S/C17H28O4/c1-15(6-5-7-17(3)20-12-13-21-17)8-10-16(2,11-9-15)14(18)19-4/h5-6H,7-13H2,1-4H3/b6-5+
InChIKeyKXYHRRKBRGUTFS-AATRIKPKSA-N
MW296.41 g/mol
LogP3.46
Rot. Bonds4

About methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate

methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate (PubChem CID 70994714) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate
PubChem CID70994714
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(C)(/C=C/CC2(C)OCCO2)CC1
InChIInChI=1S/C17H28O4/c1-15(6-5-7-17(3)20-12-13-21-17)8-10-16(2,11-9-15)14(18)19-4/h5-6H,7-13H2,1-4H3/b6-5+
InChIKeyKXYHRRKBRGUTFS-AATRIKPKSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate (CID 70994714) is methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate is COC(=O)C1(C)CCC(C)(/C=C/CC2(C)OCCO2)CC1.
What is the InChIKey of methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is KXYHRRKBRGUTFS-AATRIKPKSA-N. The full InChI is InChI=1S/C17H28O4/c1-15(6-5-7-17(3)20-12-13-21-17)8-10-16(2,11-9-15)14(18)19-4/h5-6H,7-13H2,1-4H3/b6-5+.
What are the key properties of methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate?
methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-4-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70994714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).