propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

C13H22O4 — CID 140801871

IUPACpropan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CC(/C=C/C(=O)OC(C)C)CCC1O
InChIInChI=1S/C13H22O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h5,7,9-12,14H,4,6,8H2,1-3H3/b7-5+
InChIKeyZDCMFMAHWAVATK-FNORWQNLSA-N
MW242.31 g/mol
LogP1.67
Rot. Bonds4

About propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (PubChem CID 140801871) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
PubChem CID140801871
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CC(/C=C/C(=O)OC(C)C)CCC1O
InChIInChI=1S/C13H22O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h5,7,9-12,14H,4,6,8H2,1-3H3/b7-5+
InChIKeyZDCMFMAHWAVATK-FNORWQNLSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (CID 140801871) is propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is COC1CC(/C=C/C(=O)OC(C)C)CCC1O.
What is the InChIKey of propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?
The InChIKey is ZDCMFMAHWAVATK-FNORWQNLSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h5,7,9-12,14H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?
propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 140801871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).