hexatriacontan-18-yl formate

C37H74O2 — CID 144696165

IUPAChexatriacontan-18-yl formate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O
InChIInChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3
InChIKeyIJEOFTAJYCZGAC-UHFFFAOYSA-N
MW551.00 g/mol
LogP13.44
Rot. Bonds35

About hexatriacontan-18-yl formate

hexatriacontan-18-yl formate (PubChem CID 144696165) has the molecular formula C37H74O2 and a molecular weight of 551.00 g/mol. Its IUPAC name is hexatriacontan-18-yl formate.

Molecular Properties

Compound Namehexatriacontan-18-yl formate
PubChem CID144696165
Molecular FormulaC37H74O2
Molecular Weight551.00 g/mol
Exact Mass550.57
IUPAC Namehexatriacontan-18-yl formate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O
InChIInChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3
InChIKeyIJEOFTAJYCZGAC-UHFFFAOYSA-N
XLogP13.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 513.44
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'}

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Related Compounds

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CID 171797323
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[(10S)-tricos-6-yn-10-yl] formate
CID 101000921
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
1-aminooctyl formate
CID 174824755
1-hydroxyoctyl formate
CID 54104225
[(3R)-1-ethoxy-1-sulfanylidenetetradecan-3-yl] formate
CID 118524265
3-methylundecan-4-yl formate
CID 23187921
oct-1-en-4-yl formate
CID 87501677
1-azidooctadecyl formate
CID 18522841
(3S)-3-methoxydecanal
CID 58437054

Frequently Asked Questions

What is the IUPAC name of hexatriacontan-18-yl formate?
The IUPAC name of hexatriacontan-18-yl formate (CID 144696165) is hexatriacontan-18-yl formate.
What is the SMILES notation for hexatriacontan-18-yl formate?
The canonical SMILES for hexatriacontan-18-yl formate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)OC=O.
What is the InChIKey of hexatriacontan-18-yl formate?
The InChIKey is IJEOFTAJYCZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-36-38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3.
What are the key properties of hexatriacontan-18-yl formate?
hexatriacontan-18-yl formate has a molecular weight of 551.00 g/mol, XLogP of 13.44, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontan-18-yl formate is sourced from PubChem (CID 144696165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).