[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate

C15H26O6 — CID 168884640

IUPAC[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC=O)COC=O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-15(18)21-11-14(9-19-12-16)10-20-13-17/h12-14H,2-11H2,1H3
InChIKeyDFWJCHVSNNRQAA-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.24
Rot. Bonds15

About [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate

[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate (PubChem CID 168884640) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate.

Molecular Properties

Compound Name[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
PubChem CID168884640
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(COC=O)COC=O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-15(18)21-11-14(9-19-12-16)10-20-13-17/h12-14H,2-11H2,1H3
InChIKeyDFWJCHVSNNRQAA-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
2-ethylundecyl nonanoate
CID 176969573
(2-methyl-3-oxopropyl) octadecanoate
CID 87673039
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2,2-diaminoethyl octadecanoate
CID 57048039

Frequently Asked Questions

What is the IUPAC name of [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate?
The IUPAC name of [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate (CID 168884640) is [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate.
What is the SMILES notation for [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate?
The canonical SMILES for [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate is CCCCCCCCC(=O)OCC(COC=O)COC=O.
What is the InChIKey of [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate?
The InChIKey is DFWJCHVSNNRQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-15(18)21-11-14(9-19-12-16)10-20-13-17/h12-14H,2-11H2,1H3.
What are the key properties of [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate?
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate has a molecular weight of 302.37 g/mol, XLogP of 2.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyloxy-2-(formyloxymethyl)propyl] nonanoate is sourced from PubChem (CID 168884640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).