(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol

C13H14O3 — CID 672503

IUPAC(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
SMILESC#C[C@](C)(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O3/c1-3-13(2,14)7-6-10-4-5-11-12(8-10)16-9-15-11/h1,4-5,8,14H,6-7,9H2,2H3/t13-/m0/s1
InChIKeyUNPRNWNZUHAPPW-ZDUSSCGKSA-N
MW218.25 g/mol
LogP1.73
Rot. Bonds3

About (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol

(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol (PubChem CID 672503) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
PubChem CID672503
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
SMILESC#C[C@](C)(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O3/c1-3-13(2,14)7-6-10-4-5-11-12(8-10)16-9-15-11/h1,4-5,8,14H,6-7,9H2,2H3/t13-/m0/s1
InChIKeyUNPRNWNZUHAPPW-ZDUSSCGKSA-N
XLogP1.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.73
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

ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
CID 116641320
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 43329607
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
CID 61050198
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol?
The IUPAC name of (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol (CID 672503) is (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol.
What is the SMILES notation for (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol?
The canonical SMILES for (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol is C#C[C@](C)(O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol?
The InChIKey is UNPRNWNZUHAPPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-13(2,14)7-6-10-4-5-11-12(8-10)16-9-15-11/h1,4-5,8,14H,6-7,9H2,2H3/t13-/m0/s1.
What are the key properties of (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol?
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol has a molecular weight of 218.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 672503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).