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

C12H22O2 — CID 88847050

IUPAC2,2-bis(prop-2-enyl)hexane-1,3-diol
SMILESC=CCC(CO)(CC=C)C(O)CCC
InChIInChI=1S/C12H22O2/c1-4-7-11(14)12(10-13,8-5-2)9-6-3/h5-6,11,13-14H,2-4,7-10H2,1H3
InChIKeyMRYCPHTXXCPGDS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.28
Rot. Bonds8

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

2,2-bis(prop-2-enyl)hexane-1,3-diol (PubChem CID 88847050) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)hexane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)hexane-1,3-diol
PubChem CID88847050
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2-bis(prop-2-enyl)hexane-1,3-diol
SMILESC=CCC(CO)(CC=C)C(O)CCC
InChIInChI=1S/C12H22O2/c1-4-7-11(14)12(10-13,8-5-2)9-6-3/h5-6,11,13-14H,2-4,7-10H2,1H3
InChIKeyMRYCPHTXXCPGDS-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.28
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)hexane-1,3-diol?
The IUPAC name of 2,2-bis(prop-2-enyl)hexane-1,3-diol (CID 88847050) is 2,2-bis(prop-2-enyl)hexane-1,3-diol.
What is the SMILES notation for 2,2-bis(prop-2-enyl)hexane-1,3-diol?
The canonical SMILES for 2,2-bis(prop-2-enyl)hexane-1,3-diol is C=CCC(CO)(CC=C)C(O)CCC.
What is the InChIKey of 2,2-bis(prop-2-enyl)hexane-1,3-diol?
The InChIKey is MRYCPHTXXCPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-11(14)12(10-13,8-5-2)9-6-3/h5-6,11,13-14H,2-4,7-10H2,1H3.
What are the key properties of 2,2-bis(prop-2-enyl)hexane-1,3-diol?
2,2-bis(prop-2-enyl)hexane-1,3-diol has a molecular weight of 198.31 g/mol, XLogP of 2.28, 8 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)hexane-1,3-diol is sourced from PubChem (CID 88847050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).