(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid

C11H18O4 — CID 68831523

IUPAC(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1(CO)CCC(CO)CC1
InChIInChI=1S/C11H18O4/c12-7-9-1-4-11(8-13,5-2-9)6-3-10(14)15/h3,6,9,12-13H,1-2,4-5,7-8H2,(H,14,15)/b6-3+
InChIKeyZLRNLLTXNARUKU-ZZXKWVIFSA-N
MW214.26 g/mol
LogP0.79
Rot. Bonds4

About (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid

(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid (PubChem CID 68831523) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid
PubChem CID68831523
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1(CO)CCC(CO)CC1
InChIInChI=1S/C11H18O4/c12-7-9-1-4-11(8-13,5-2-9)6-3-10(14)15/h3,6,9,12-13H,1-2,4-5,7-8H2,(H,14,15)/b6-3+
InChIKeyZLRNLLTXNARUKU-ZZXKWVIFSA-N
XLogP0.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid (CID 68831523) is (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid is O=C(O)/C=C/C1(CO)CCC(CO)CC1.
What is the InChIKey of (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is ZLRNLLTXNARUKU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H18O4/c12-7-9-1-4-11(8-13,5-2-9)6-3-10(14)15/h3,6,9,12-13H,1-2,4-5,7-8H2,(H,14,15)/b6-3+.
What are the key properties of (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid?
(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 68831523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).