2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

C9H16O3 — CID 167096726

IUPAC2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC(C)(O)[C@H]1CO[C@@H](C)O1
InChIInChI=1S/C9H16O3/c1-4-5-9(3,10)8-6-11-7(2)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8-,9?/m1/s1
InChIKeyUBPYJGKDDUWNMR-ZAZKALAHSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds3

About 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (PubChem CID 167096726) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
PubChem CID167096726
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC(C)(O)[C@H]1CO[C@@H](C)O1
InChIInChI=1S/C9H16O3/c1-4-5-9(3,10)8-6-11-7(2)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8-,9?/m1/s1
InChIKeyUBPYJGKDDUWNMR-ZAZKALAHSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
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-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The IUPAC name of 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (CID 167096726) is 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The canonical SMILES for 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is C=CCC(C)(O)[C@H]1CO[C@@H](C)O1.
What is the InChIKey of 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The InChIKey is UBPYJGKDDUWNMR-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-9(3,10)8-6-11-7(2)12-8/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8-,9?/m1/s1.
What are the key properties of 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 167096726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).