(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol

C15H26O3 — CID 53230771

IUPAC(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C15H26O3/c1-5-7-8-9-10-11-13-14(12(16)6-2)18-15(3,4)17-13/h2,12-14,16H,5,7-11H2,1,3-4H3/t12-,13+,14-/m1/s1
InChIKeyPUSUTKRXMCHRBR-HZSPNIEDSA-N
MW254.37 g/mol
LogP2.86
Rot. Bonds7

About (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol

(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (PubChem CID 53230771) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
PubChem CID53230771
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
SMILESC#C[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C15H26O3/c1-5-7-8-9-10-11-13-14(12(16)6-2)18-15(3,4)17-13/h2,12-14,16H,5,7-11H2,1,3-4H3/t12-,13+,14-/m1/s1
InChIKeyPUSUTKRXMCHRBR-HZSPNIEDSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 131098213
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 53230768
(1R)-1-[(1R,2R)-2-dodecylcyclopropyl]prop-2-yn-1-ol
CID 138980510

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The IUPAC name of (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol (CID 53230771) is (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is C#C[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CCCCCCC.
What is the InChIKey of (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
The InChIKey is PUSUTKRXMCHRBR-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-7-8-9-10-11-13-14(12(16)6-2)18-15(3,4)17-13/h2,12-14,16H,5,7-11H2,1,3-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol?
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol has a molecular weight of 254.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 53230771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).