2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol

C14H28O3 — CID 123536516

IUPAC2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol
SMILESCCC=CC(C)(CO)C(O)C(C)(CO)CCC
InChIInChI=1S/C14H28O3/c1-5-7-9-14(4,11-16)12(17)13(3,10-15)8-6-2/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3
InChIKeyDFURVNKMKRFIOO-UHFFFAOYSA-N
MW244.37 g/mol
LogP2.11
Rot. Bonds8

About 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol

2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol (PubChem CID 123536516) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol.

Molecular Properties

Compound Name2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol
PubChem CID123536516
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol
SMILESCCC=CC(C)(CO)C(O)C(C)(CO)CCC
InChIInChI=1S/C14H28O3/c1-5-7-9-14(4,11-16)12(17)13(3,10-15)8-6-2/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3
InChIKeyDFURVNKMKRFIOO-UHFFFAOYSA-N
XLogP2.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol?
The IUPAC name of 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol (CID 123536516) is 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol.
What is the SMILES notation for 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol?
The canonical SMILES for 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol is CCC=CC(C)(CO)C(O)C(C)(CO)CCC.
What is the InChIKey of 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol?
The InChIKey is DFURVNKMKRFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-5-7-9-14(4,11-16)12(17)13(3,10-15)8-6-2/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3.
What are the key properties of 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol?
2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol has a molecular weight of 244.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol is sourced from PubChem (CID 123536516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).