tert-butyl (Z)-triacont-21-enoate

C34H66O2 — CID 132563275

IUPACtert-butyl (Z)-triacont-21-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C34H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)36-34(2,3)4/h12-13H,5-11,14-32H2,1-4H3/b13-12-
InChIKeyQHJVIAPCKUOMQZ-SEYXRHQNSA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds27

About tert-butyl (Z)-triacont-21-enoate

tert-butyl (Z)-triacont-21-enoate (PubChem CID 132563275) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is tert-butyl (Z)-triacont-21-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-triacont-21-enoate
PubChem CID132563275
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Nametert-butyl (Z)-triacont-21-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C34H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)36-34(2,3)4/h12-13H,5-11,14-32H2,1-4H3/b13-12-
InChIKeyQHJVIAPCKUOMQZ-SEYXRHQNSA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
tert-butyl dec-2-enoate
CID 71411738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-triacont-21-enoate?
The IUPAC name of tert-butyl (Z)-triacont-21-enoate (CID 132563275) is tert-butyl (Z)-triacont-21-enoate.
What is the SMILES notation for tert-butyl (Z)-triacont-21-enoate?
The canonical SMILES for tert-butyl (Z)-triacont-21-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-triacont-21-enoate?
The InChIKey is QHJVIAPCKUOMQZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C34H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)36-34(2,3)4/h12-13H,5-11,14-32H2,1-4H3/b13-12-.
What are the key properties of tert-butyl (Z)-triacont-21-enoate?
tert-butyl (Z)-triacont-21-enoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-triacont-21-enoate is sourced from PubChem (CID 132563275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).