2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol

C11H18O2 — CID 86063446

IUPAC2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CC=C(C)C
InChIInChI=1S/C11H18O2/c1-4-6-11(8-12,9-13)7-5-10(2)3/h1,5,12-13H,6-9H2,2-3H3
InChIKeyVPYGHBKPBDXISY-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.34
Rot. Bonds5

About 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol

2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol (PubChem CID 86063446) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol
PubChem CID86063446
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol
SMILESC#CCC(CO)(CO)CC=C(C)C
InChIInChI=1S/C11H18O2/c1-4-6-11(8-12,9-13)7-5-10(2)3/h1,5,12-13H,6-9H2,2-3H3
InChIKeyVPYGHBKPBDXISY-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-2-(3-methylbut-2-en-1-yl)propane-1,3-diol
CID 129891929
(5E)-3-ethynyl-6,10-dimethylundeca-5,9-dien-1-ol
CID 134866262
2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropane-1,3-diol
CID 138968108
6,6,9-Trimethyldeca-1,8-dien-3-yn-5-ol
CID 154707186
2-Ethyl-2,5-dimethylhex-4-en-1-ol
CID 12923918
2-allyl-2-((2E)-2-butenyl)-1,3-propanediol
CID 14763742
(E)-6-methyl-2-prop-2-ynylhept-4-en-1-ol
CID 57939046
(Z)-2-prop-2-ynylhept-4-en-1-ol
CID 57939050
2,5-Dimethyl-2-(3-methylbut-2-enyl)hex-4-en-1-ol
CID 58555305
6-Methyl-2-(prop-2-yn-1-yl)hept-4-en-1-ol
CID 71375574
2-(Prop-2-yn-1-yl)hept-4-en-1-ol
CID 71375575
2-(3-Methylbut-2-enyl)-2-propan-2-ylpropane-1,3-diol
CID 85719631

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol?
The IUPAC name of 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol (CID 86063446) is 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol?
The canonical SMILES for 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol is C#CCC(CO)(CO)CC=C(C)C.
What is the InChIKey of 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol?
The InChIKey is VPYGHBKPBDXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-11(8-12,9-13)7-5-10(2)3/h1,5,12-13H,6-9H2,2-3H3.
What are the key properties of 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol?
2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol has a molecular weight of 182.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropane-1,3-diol is sourced from PubChem (CID 86063446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).