tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate

C22H42O3 — CID 46834775

IUPACtert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
SMILESC=CC[C@@H](CCCCCCCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C22H42O3/c1-6-8-9-10-11-12-13-14-15-16-17-19-20(18-7-2)24-21(23)25-22(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/t20-/m0/s1
InChIKeyXBEOSWSKUQZTSV-FQEVSTJZSA-N
MW354.58 g/mol
LogP7.58
Rot. Bonds15

About tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate

tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate (PubChem CID 46834775) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
PubChem CID46834775
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Nametert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
SMILESC=CC[C@@H](CCCCCCCCCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C22H42O3/c1-6-8-9-10-11-12-13-14-15-16-17-19-20(18-7-2)24-21(23)25-22(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/t20-/m0/s1
InChIKeyXBEOSWSKUQZTSV-FQEVSTJZSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.58
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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Related Compounds

tert-butyl nonadecan-10-yl carbonate
CID 176728212
tert-butyl decan-4-yl carbonate
CID 88667315
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
non-1-en-4-yl propanoate
CID 139804434
[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate
CID 71604764
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
tert-butyl 2-butyloctanoate
CID 141041345
4-ethenoxyundec-1-ene
CID 101420327
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
4-methoxynon-1-ene
CID 13284925
tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
tert-butyl pentan-3-yl carbonate
CID 88907075

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate?
The IUPAC name of tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate (CID 46834775) is tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate.
What is the SMILES notation for tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate?
The canonical SMILES for tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate is C=CC[C@@H](CCCCCCCCCCCCC)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate?
The InChIKey is XBEOSWSKUQZTSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H42O3/c1-6-8-9-10-11-12-13-14-15-16-17-19-20(18-7-2)24-21(23)25-22(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/t20-/m0/s1.
What are the key properties of tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate?
tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate has a molecular weight of 354.58 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate is sourced from PubChem (CID 46834775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).