2-nonadecyl-3-oxodocosanal

C41H80O2 — CID 90945652

IUPAC2-nonadecyl-3-oxodocosanal
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42)41(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyRRGNXHDHHGZRRX-UHFFFAOYSA-N
MW605.09 g/mol
LogP14.45
Rot. Bonds38

About 2-nonadecyl-3-oxodocosanal

2-nonadecyl-3-oxodocosanal (PubChem CID 90945652) has the molecular formula C41H80O2 and a molecular weight of 605.09 g/mol. Its IUPAC name is 2-nonadecyl-3-oxodocosanal.

Molecular Properties

Compound Name2-nonadecyl-3-oxodocosanal
PubChem CID90945652
Molecular FormulaC41H80O2
Molecular Weight605.09 g/mol
Exact Mass604.62
IUPAC Name2-nonadecyl-3-oxodocosanal
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42)41(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyRRGNXHDHHGZRRX-UHFFFAOYSA-N
XLogP14.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 514.45
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-3-oxopentadecanal
CID 91176354
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
3-oxo-2-propylheptanal
CID 90932849
8-ethenyldocosan-7-one
CID 142765848
9-chlorooctadecan-8-one
CID 54543005
13-pentadecylheptacosane-12,14-dione
CID 141100144
ethyl 2-formylheptanoate
CID 13330717
2-(3-oxobut-1-en-2-yl)undecanal
CID 86086955
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
15-hydroxyoctacosan-14-one
CID 11270216
(11S)-11-hydroxyicosan-10-one
CID 98053519

Frequently Asked Questions

What is the IUPAC name of 2-nonadecyl-3-oxodocosanal?
The IUPAC name of 2-nonadecyl-3-oxodocosanal (CID 90945652) is 2-nonadecyl-3-oxodocosanal.
What is the SMILES notation for 2-nonadecyl-3-oxodocosanal?
The canonical SMILES for 2-nonadecyl-3-oxodocosanal is CCCCCCCCCCCCCCCCCCCC(=O)C(C=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-nonadecyl-3-oxodocosanal?
The InChIKey is RRGNXHDHHGZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42)41(43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3.
What are the key properties of 2-nonadecyl-3-oxodocosanal?
2-nonadecyl-3-oxodocosanal has a molecular weight of 605.09 g/mol, XLogP of 14.45, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecyl-3-oxodocosanal is sourced from PubChem (CID 90945652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).