(2,2-dihydroxycyclohexyl) prop-2-enoate

C9H14O4 — CID 156755647

IUPAC(2,2-dihydroxycyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1(O)O
InChIInChI=1S/C9H14O4/c1-2-8(10)13-7-5-3-4-6-9(7,11)12/h2,7,11-12H,1,3-6H2
InChIKeyPCXYZYJZUCXKGR-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.34
Rot. Bonds2

About (2,2-dihydroxycyclohexyl) prop-2-enoate

(2,2-dihydroxycyclohexyl) prop-2-enoate (PubChem CID 156755647) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2,2-dihydroxycyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dihydroxycyclohexyl) prop-2-enoate
PubChem CID156755647
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2,2-dihydroxycyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1(O)O
InChIInChI=1S/C9H14O4/c1-2-8(10)13-7-5-3-4-6-9(7,11)12/h2,7,11-12H,1,3-6H2
InChIKeyPCXYZYJZUCXKGR-UHFFFAOYSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxycyclohexyl) prop-2-enoate?
The IUPAC name of (2,2-dihydroxycyclohexyl) prop-2-enoate (CID 156755647) is (2,2-dihydroxycyclohexyl) prop-2-enoate.
What is the SMILES notation for (2,2-dihydroxycyclohexyl) prop-2-enoate?
The canonical SMILES for (2,2-dihydroxycyclohexyl) prop-2-enoate is C=CC(=O)OC1CCCCC1(O)O.
What is the InChIKey of (2,2-dihydroxycyclohexyl) prop-2-enoate?
The InChIKey is PCXYZYJZUCXKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-8(10)13-7-5-3-4-6-9(7,11)12/h2,7,11-12H,1,3-6H2.
What are the key properties of (2,2-dihydroxycyclohexyl) prop-2-enoate?
(2,2-dihydroxycyclohexyl) prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxycyclohexyl) prop-2-enoate is sourced from PubChem (CID 156755647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).