2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol

C10H20O2 — CID 134997394

IUPAC2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol
SMILESC/C=C(\CC)OCC(C)(C)CO
InChIInChI=1S/C10H20O2/c1-5-9(6-2)12-8-10(3,4)7-11/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyADJWDZNAUXXQKC-WEVVVXLNSA-N
MW172.27 g/mol
LogP2.34
Rot. Bonds5

About 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol

2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol (PubChem CID 134997394) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol
PubChem CID134997394
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol
SMILESC/C=C(\CC)OCC(C)(C)CO
InChIInChI=1S/C10H20O2/c1-5-9(6-2)12-8-10(3,4)7-11/h5,11H,6-8H2,1-4H3/b9-5+
InChIKeyADJWDZNAUXXQKC-WEVVVXLNSA-N
XLogP2.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropan-1-ol
CID 14512536
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
(3-hydroxy-2,2-dimethylpropyl) N-propylcarbamate
CID 54453185
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
CID 157216906
boric acid;3-ethylperoxy-2,2-dimethylpropan-1-ol
CID 175109670
3-[3-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]-2,2-dimethylpropan-1-ol
CID 58571429
3-methoxy-2,2-dimethylpropan-1-ol;phosphorous acid
CID 87707979
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid
CID 173306040

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol (CID 134997394) is 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol is C/C=C(\CC)OCC(C)(C)CO.
What is the InChIKey of 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol?
The InChIKey is ADJWDZNAUXXQKC-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-9(6-2)12-8-10(3,4)7-11/h5,11H,6-8H2,1-4H3/b9-5+.
What are the key properties of 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol?
2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol has a molecular weight of 172.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol is sourced from PubChem (CID 134997394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).