(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol

C16H28O2 — CID 102350107

IUPAC(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol
SMILESO[C@@H](/C=C/[C@H](O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h11-18H,1-10H2/b12-11+/t15-,16-/m0/s1
InChIKeyYKRVAEYGQWTWMZ-WFPWZJHXSA-N
MW252.40 g/mol
LogP3.42
Rot. Bonds4

About (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol

(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol (PubChem CID 102350107) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol
PubChem CID102350107
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol
SMILESO[C@@H](/C=C/[C@H](O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h11-18H,1-10H2/b12-11+/t15-,16-/m0/s1
InChIKeyYKRVAEYGQWTWMZ-WFPWZJHXSA-N
XLogP3.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol?
The IUPAC name of (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol (CID 102350107) is (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol.
What is the SMILES notation for (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol?
The canonical SMILES for (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol is O[C@@H](/C=C/[C@H](O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol?
The InChIKey is YKRVAEYGQWTWMZ-WFPWZJHXSA-N. The full InChI is InChI=1S/C16H28O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h11-18H,1-10H2/b12-11+/t15-,16-/m0/s1.
What are the key properties of (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol?
(E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol has a molecular weight of 252.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,4R)-1,4-dicyclohexylbut-2-ene-1,4-diol is sourced from PubChem (CID 102350107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).