pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate

C33H64O2 — CID 90426174

IUPACpentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
SMILESCCCCCC/C=C/CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCC
InChIInChI=1S/C33H64O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29(3)26-30(4)27-31(5)28-32(6)33(34)35-25-23-10-8-2/h14-15,29-32H,7-13,16-28H2,1-6H3/b15-14+
InChIKeyPUOVKEJWJWKXHG-CCEZHUSRSA-N
MW492.87 g/mol
LogP11.08
Rot. Bonds25

About pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate

pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate (PubChem CID 90426174) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate.

Molecular Properties

Compound Namepentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
PubChem CID90426174
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Namepentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
SMILESCCCCCC/C=C/CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCC
InChIInChI=1S/C33H64O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29(3)26-30(4)27-31(5)28-32(6)33(34)35-25-23-10-8-2/h14-15,29-32H,7-13,16-28H2,1-6H3/b15-14+
InChIKeyPUOVKEJWJWKXHG-CCEZHUSRSA-N
XLogP11.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.08
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

dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
CID 118876492
butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
CID 140702492
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923

Frequently Asked Questions

What is the IUPAC name of pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate?
The IUPAC name of pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate (CID 90426174) is pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate.
What is the SMILES notation for pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate?
The canonical SMILES for pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate is CCCCCC/C=C/CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate?
The InChIKey is PUOVKEJWJWKXHG-CCEZHUSRSA-N. The full InChI is InChI=1S/C33H64O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29(3)26-30(4)27-31(5)28-32(6)33(34)35-25-23-10-8-2/h14-15,29-32H,7-13,16-28H2,1-6H3/b15-14+.
What are the key properties of pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate?
pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate has a molecular weight of 492.87 g/mol, XLogP of 11.08, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate is sourced from PubChem (CID 90426174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).