tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate

C24H46O3 — CID 155936197

IUPACtert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate
SMILESC/C=C\C[C@@H](CCCCCCCCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C24H46O3/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-7-2)26-23(25)27-24(3,4)5/h7,9,22H,6,8,10-21H2,1-5H3/b9-7-/t22-/m0/s1
InChIKeyOOIRQRLRIITOOQ-PYHFOVLWSA-N
MW382.63 g/mol
LogP8.36
Rot. Bonds16

About tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate

tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate (PubChem CID 155936197) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate
PubChem CID155936197
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Nametert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate
SMILESC/C=C\C[C@@H](CCCCCCCCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C24H46O3/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-7-2)26-23(25)27-24(3,4)5/h7,9,22H,6,8,10-21H2,1-5H3/b9-7-/t22-/m0/s1
InChIKeyOOIRQRLRIITOOQ-PYHFOVLWSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate?
The IUPAC name of tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate (CID 155936197) is tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate.
What is the SMILES notation for tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate?
The canonical SMILES for tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate is C/C=C\C[C@@H](CCCCCCCCCCCCCC)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate?
The InChIKey is OOIRQRLRIITOOQ-PYHFOVLWSA-N. The full InChI is InChI=1S/C24H46O3/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22(20-9-7-2)26-23(25)27-24(3,4)5/h7,9,22H,6,8,10-21H2,1-5H3/b9-7-/t22-/m0/s1.
What are the key properties of tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate?
tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate has a molecular weight of 382.63 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(Z,5R)-nonadec-2-en-5-yl] carbonate is sourced from PubChem (CID 155936197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).