2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol

C12H18O2 — CID 135071808

IUPAC2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)C1C=CCCC1
InChIInChI=1S/C12H18O2/c1-2-8-12(9-13,10-14)11-6-4-3-5-7-11/h1,4,6,11,13-14H,3,5,7-10H2
InChIKeyRTTZTIUSJDQUQG-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.34
Rot. Bonds4

About 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol

2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol (PubChem CID 135071808) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol
PubChem CID135071808
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)C1C=CCCC1
InChIInChI=1S/C12H18O2/c1-2-8-12(9-13,10-14)11-6-4-3-5-7-11/h1,4,6,11,13-14H,3,5,7-10H2
InChIKeyRTTZTIUSJDQUQG-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol?
The IUPAC name of 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol (CID 135071808) is 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol?
The canonical SMILES for 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol is C#CCC(CO)(CO)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol?
The InChIKey is RTTZTIUSJDQUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-8-12(9-13,10-14)11-6-4-3-5-7-11/h1,4,6,11,13-14H,3,5,7-10H2.
What are the key properties of 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol?
2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol has a molecular weight of 194.27 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-2-prop-2-ynylpropane-1,3-diol is sourced from PubChem (CID 135071808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).