13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal

C27H50O4Si — CID 25186549

IUPAC13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCC=O
InChIInChI=1S/C27H50O4Si/c1-9-23(31-32(7,8)26(2,3)4)25-24(29-27(5,6)30-25)21-19-17-15-13-11-10-12-14-16-18-20-22-28/h1,22-25H,10-21H2,2-8H3/t23-,24-,25-/m0/s1
InChIKeyAMXABSNXMYCDIN-SDHOMARFSA-N
MW466.78 g/mol
LogP7.41
Rot. Bonds16

About 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal

13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal (PubChem CID 25186549) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal.

Molecular Properties

Compound Name13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal
PubChem CID25186549
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCC=O
InChIInChI=1S/C27H50O4Si/c1-9-23(31-32(7,8)26(2,3)4)25-24(29-27(5,6)30-25)21-19-17-15-13-11-10-12-14-16-18-20-22-28/h1,22-25H,10-21H2,2-8H3/t23-,24-,25-/m0/s1
InChIKeyAMXABSNXMYCDIN-SDHOMARFSA-N
XLogP7.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal?
The IUPAC name of 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal (CID 25186549) is 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal.
What is the SMILES notation for 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal?
The canonical SMILES for 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCC=O.
What is the InChIKey of 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal?
The InChIKey is AMXABSNXMYCDIN-SDHOMARFSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-9-23(31-32(7,8)26(2,3)4)25-24(29-27(5,6)30-25)21-19-17-15-13-11-10-12-14-16-18-20-22-28/h1,22-25H,10-21H2,2-8H3/t23-,24-,25-/m0/s1.
What are the key properties of 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal?
13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal has a molecular weight of 466.78 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]tridecanal is sourced from PubChem (CID 25186549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).