methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate

C19H26O4 — CID 58864607

IUPACmethyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate
SMILESC=CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)OC)C1
InChIInChI=1S/C19H26O4/c1-4-11-22-16-9-6-10-17(12-16)23-13-15-8-5-7-14(2)18(15)19(20)21-3/h4-5,7-8,16-17H,1,6,9-13H2,2-3H3/t16-,17+/m0/s1
InChIKeyDNKTUBHWUPRMDY-DLBZAZTESA-N
MW318.41 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate

methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate (PubChem CID 58864607) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate
PubChem CID58864607
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate
SMILESC=CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)OC)C1
InChIInChI=1S/C19H26O4/c1-4-11-22-16-9-6-10-17(12-16)23-13-15-8-5-7-14(2)18(15)19(20)21-3/h4-5,7-8,16-17H,1,6,9-13H2,2-3H3/t16-,17+/m0/s1
InChIKeyDNKTUBHWUPRMDY-DLBZAZTESA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.81
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 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate?
The IUPAC name of methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate (CID 58864607) is methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate is C=CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate?
The InChIKey is DNKTUBHWUPRMDY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26O4/c1-4-11-22-16-9-6-10-17(12-16)23-13-15-8-5-7-14(2)18(15)19(20)21-3/h4-5,7-8,16-17H,1,6,9-13H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate?
methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate has a molecular weight of 318.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]benzoate is sourced from PubChem (CID 58864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).