(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol

C30H16O3 — CID 118284801

IUPAC(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C30H16O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29(27(31)6-2)33-30(3,4)32-28/h1,27-29,31H,6H2,2-4H3/t27-,28+,29-/m0/s1
InChIKeyHNUKKONOZSNIHR-NHKHRBQYSA-N
MW424.46 g/mol
LogP0.94
Rot. Bonds2

About (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol

(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (PubChem CID 118284801) has the molecular formula C30H16O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
PubChem CID118284801
Molecular FormulaC30H16O3
Molecular Weight424.46 g/mol
Exact Mass424.11
IUPAC Name(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C30H16O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29(27(31)6-2)33-30(3,4)32-28/h1,27-29,31H,6H2,2-4H3/t27-,28+,29-/m0/s1
InChIKeyHNUKKONOZSNIHR-NHKHRBQYSA-N
XLogP0.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol (CID 118284801) is (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC.
What is the InChIKey of (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
The InChIKey is HNUKKONOZSNIHR-NHKHRBQYSA-N. The full InChI is InChI=1S/C30H16O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29(27(31)6-2)33-30(3,4)32-28/h1,27-29,31H,6H2,2-4H3/t27-,28+,29-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol?
(1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol has a molecular weight of 424.46 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol is sourced from PubChem (CID 118284801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).