tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate

C19H34O3 — CID 10543010

IUPACtert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate
SMILESCC#C[C@@H](C)[C@H](CCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C19H34O3/c1-7-9-10-11-12-13-15-17(16(3)14-8-2)21-18(20)22-19(4,5)6/h16-17H,7,9-13,15H2,1-6H3/t16-,17+/m1/s1
InChIKeyBHCJZGLTVQCFQN-SJORKVTESA-N
MW310.48 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate

tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate (PubChem CID 10543010) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate
PubChem CID10543010
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nametert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate
SMILESCC#C[C@@H](C)[C@H](CCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C19H34O3/c1-7-9-10-11-12-13-15-17(16(3)14-8-2)21-18(20)22-19(4,5)6/h16-17H,7,9-13,15H2,1-6H3/t16-,17+/m1/s1
InChIKeyBHCJZGLTVQCFQN-SJORKVTESA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl nonadecan-10-yl carbonate
CID 176728212
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
tert-butyl decan-4-yl carbonate
CID 88667315
tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
CID 46834775
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
2-methylnonan-3-yl propyl carbonate
CID 129131693

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate?
The IUPAC name of tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate (CID 10543010) is tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate.
What is the SMILES notation for tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate?
The canonical SMILES for tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate is CC#C[C@@H](C)[C@H](CCCCCCCC)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate?
The InChIKey is BHCJZGLTVQCFQN-SJORKVTESA-N. The full InChI is InChI=1S/C19H34O3/c1-7-9-10-11-12-13-15-17(16(3)14-8-2)21-18(20)22-19(4,5)6/h16-17H,7,9-13,15H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate?
tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate has a molecular weight of 310.48 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate is sourced from PubChem (CID 10543010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).