methyl 3-(5-hydroxycyclohexen-1-yl)propanoate

C10H16O3 — CID 68828227

IUPACmethyl 3-(5-hydroxycyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=CCCC(O)C1
InChIInChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h3,9,11H,2,4-7H2,1H3
InChIKeyNVPOAKDCICVAKO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds3

About methyl 3-(5-hydroxycyclohexen-1-yl)propanoate

methyl 3-(5-hydroxycyclohexen-1-yl)propanoate (PubChem CID 68828227) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 3-(5-hydroxycyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxycyclohexen-1-yl)propanoate
PubChem CID68828227
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 3-(5-hydroxycyclohexen-1-yl)propanoate
SMILESCOC(=O)CCC1=CCCC(O)C1
InChIInChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h3,9,11H,2,4-7H2,1H3
InChIKeyNVPOAKDCICVAKO-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-hydroxycyclohexen-1-yl)propanoate?
The IUPAC name of methyl 3-(5-hydroxycyclohexen-1-yl)propanoate (CID 68828227) is methyl 3-(5-hydroxycyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-hydroxycyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-hydroxycyclohexen-1-yl)propanoate is COC(=O)CCC1=CCCC(O)C1.
What is the InChIKey of methyl 3-(5-hydroxycyclohexen-1-yl)propanoate?
The InChIKey is NVPOAKDCICVAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h3,9,11H,2,4-7H2,1H3.
What are the key properties of methyl 3-(5-hydroxycyclohexen-1-yl)propanoate?
methyl 3-(5-hydroxycyclohexen-1-yl)propanoate has a molecular weight of 184.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxycyclohexen-1-yl)propanoate is sourced from PubChem (CID 68828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).