(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol

C8H12O3 — CID 130150820

IUPAC(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol
SMILESCC#CCC1OCOC1CO
InChIInChI=1S/C8H12O3/c1-2-3-4-7-8(5-9)11-6-10-7/h7-9H,4-6H2,1H3
InChIKeyCATJYNVEJBIMMQ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.13
Rot. Bonds2

About (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol

(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol (PubChem CID 130150820) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol.

Molecular Properties

Compound Name(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol
PubChem CID130150820
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol
SMILESCC#CCC1OCOC1CO
InChIInChI=1S/C8H12O3/c1-2-3-4-7-8(5-9)11-6-10-7/h7-9H,4-6H2,1H3
InChIKeyCATJYNVEJBIMMQ-UHFFFAOYSA-N
XLogP0.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R,8R,8aR)-4-(hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
CID 163521645
[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11391479
2,3-bis(but-2-ynyl)oxirane
CID 21452223
(4R,5R)-5-(hydroxymethyl)-1,3-dioxolane-4-carbaldehyde
CID 130965097
[(4R,5S)-4-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
CID 131057194
[(4R,4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 130978557
[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol
CID 15178645
(3aR,6R,6aR)-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11147869
(4R)-4,8-diethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 58960567
4,5-diethyl-1,3-dioxolane;2,3-diethyloxirane
CID 142047920
(4R,5R)-4,5-bis(chloromethyl)-1,3-dioxolane
CID 130950632
[(4R,5R)-5-(aminomethyl)-1,3-dioxolan-4-yl]methanamine
CID 10441741

Frequently Asked Questions

What is the IUPAC name of (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol?
The IUPAC name of (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol (CID 130150820) is (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol.
What is the SMILES notation for (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol?
The canonical SMILES for (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol is CC#CCC1OCOC1CO.
What is the InChIKey of (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol?
The InChIKey is CATJYNVEJBIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-4-7-8(5-9)11-6-10-7/h7-9H,4-6H2,1H3.
What are the key properties of (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol?
(5-but-2-ynyl-1,3-dioxolan-4-yl)methanol has a molecular weight of 156.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-but-2-ynyl-1,3-dioxolan-4-yl)methanol is sourced from PubChem (CID 130150820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).