2,2-bis(prop-2-enyl)butane-1,3-diol

C10H18O2 — CID 57127145

IUPAC2,2-bis(prop-2-enyl)butane-1,3-diol
SMILESC=CCC(CO)(CC=C)C(C)O
InChIInChI=1S/C10H18O2/c1-4-6-10(8-11,7-5-2)9(3)12/h4-5,9,11-12H,1-2,6-8H2,3H3
InChIKeyBSRBXCRHXGOVTD-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.50
Rot. Bonds6

About 2,2-bis(prop-2-enyl)butane-1,3-diol

2,2-bis(prop-2-enyl)butane-1,3-diol (PubChem CID 57127145) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)butane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)butane-1,3-diol
PubChem CID57127145
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-bis(prop-2-enyl)butane-1,3-diol
SMILESC=CCC(CO)(CC=C)C(C)O
InChIInChI=1S/C10H18O2/c1-4-6-10(8-11,7-5-2)9(3)12/h4-5,9,11-12H,1-2,6-8H2,3H3
InChIKeyBSRBXCRHXGOVTD-UHFFFAOYSA-N
XLogP1.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.50
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 2,2-bis(prop-2-enyl)butane-1,3-diol?
The IUPAC name of 2,2-bis(prop-2-enyl)butane-1,3-diol (CID 57127145) is 2,2-bis(prop-2-enyl)butane-1,3-diol.
What is the SMILES notation for 2,2-bis(prop-2-enyl)butane-1,3-diol?
The canonical SMILES for 2,2-bis(prop-2-enyl)butane-1,3-diol is C=CCC(CO)(CC=C)C(C)O.
What is the InChIKey of 2,2-bis(prop-2-enyl)butane-1,3-diol?
The InChIKey is BSRBXCRHXGOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-10(8-11,7-5-2)9(3)12/h4-5,9,11-12H,1-2,6-8H2,3H3.
What are the key properties of 2,2-bis(prop-2-enyl)butane-1,3-diol?
2,2-bis(prop-2-enyl)butane-1,3-diol has a molecular weight of 170.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)butane-1,3-diol is sourced from PubChem (CID 57127145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).