tetratriaconta-3,6,25,28-tetraen-16-yl formate

C35H62O2 — CID 91592372

IUPACtetratriaconta-3,6,25,28-tetraen-16-yl formate
SMILESCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC=O
InChIInChI=1S/C35H62O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(37-34-36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,34-35H,3-5,7,9-10,15-16,19-33H2,1-2H3
InChIKeyPCPDEYGEHQXVHS-UHFFFAOYSA-N
MW514.88 g/mol
LogP11.76
Rot. Bonds29

About tetratriaconta-3,6,25,28-tetraen-16-yl formate

tetratriaconta-3,6,25,28-tetraen-16-yl formate (PubChem CID 91592372) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is tetratriaconta-3,6,25,28-tetraen-16-yl formate.

Molecular Properties

Compound Nametetratriaconta-3,6,25,28-tetraen-16-yl formate
PubChem CID91592372
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Nametetratriaconta-3,6,25,28-tetraen-16-yl formate
SMILESCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC=O
InChIInChI=1S/C35H62O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(37-34-36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,34-35H,3-5,7,9-10,15-16,19-33H2,1-2H3
InChIKeyPCPDEYGEHQXVHS-UHFFFAOYSA-N
XLogP11.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecan-8-yl formate
CID 171797323
henicosa-3,6-diene
CID 72727393
hexadeca-3,6,9-triene
CID 56627141
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide
CID 158970201
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
CID 138149436
9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydocosanoic acid
CID 138206250
9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxytricosanoic acid
CID 138152537
9-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyicosanoic acid
CID 138188728
8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypentadecanoic acid
CID 138168486
6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid
CID 134754907

Frequently Asked Questions

What is the IUPAC name of tetratriaconta-3,6,25,28-tetraen-16-yl formate?
The IUPAC name of tetratriaconta-3,6,25,28-tetraen-16-yl formate (CID 91592372) is tetratriaconta-3,6,25,28-tetraen-16-yl formate.
What is the SMILES notation for tetratriaconta-3,6,25,28-tetraen-16-yl formate?
The canonical SMILES for tetratriaconta-3,6,25,28-tetraen-16-yl formate is CCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC=O.
What is the InChIKey of tetratriaconta-3,6,25,28-tetraen-16-yl formate?
The InChIKey is PCPDEYGEHQXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35(37-34-36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,34-35H,3-5,7,9-10,15-16,19-33H2,1-2H3.
What are the key properties of tetratriaconta-3,6,25,28-tetraen-16-yl formate?
tetratriaconta-3,6,25,28-tetraen-16-yl formate has a molecular weight of 514.88 g/mol, XLogP of 11.76, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetratriaconta-3,6,25,28-tetraen-16-yl formate is sourced from PubChem (CID 91592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).