2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol

C11H16O2 — CID 121224266

IUPAC2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CC(=C)C=C
InChIInChI=1S/C11H16O2/c1-4-6-11(8-12,9-13)7-10(3)5-2/h1,5,12-13H,2-3,6-9H2
InChIKeyIDOQMRPPJCLGQT-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.11
Rot. Bonds6

About 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol

2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol (PubChem CID 121224266) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol
PubChem CID121224266
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CC(=C)C=C
InChIInChI=1S/C11H16O2/c1-4-6-11(8-12,9-13)7-10(3)5-2/h1,5,12-13H,2-3,6-9H2
InChIKeyIDOQMRPPJCLGQT-UHFFFAOYSA-N
XLogP1.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylhex-1-en-5-yne
CID 123638102
2-prop-2-ynylpent-4-yne-1,2-diol
CID 174615889
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
CID 175708652
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
2-(aminomethyl)-2-prop-2-enylpent-4-en-1-ol
CID 170682410
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
CID 88845117
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2-methylidene-N,N-di(propan-2-yl)but-3-en-1-amine
CID 14644963
2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol
CID 87656113

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol?
The IUPAC name of 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol (CID 121224266) is 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol.
What is the SMILES notation for 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol?
The canonical SMILES for 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol is C#CCC(CO)(CO)CC(=C)C=C.
What is the InChIKey of 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol?
The InChIKey is IDOQMRPPJCLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-11(8-12,9-13)7-10(3)5-2/h1,5,12-13H,2-3,6-9H2.
What are the key properties of 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol?
2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebut-3-enyl)-2-prop-2-ynylpropane-1,3-diol is sourced from PubChem (CID 121224266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).