2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate

C35H64O9 — CID 126605357

IUPAC2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
SMILESCCCCCCC(=O)OCCOCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C35H64O9/c1-5-9-13-17-21-31(36)41-26-25-40-27-35(28-42-32(37)22-18-14-10-6-2,29-43-33(38)23-19-15-11-7-3)30-44-34(39)24-20-16-12-8-4/h5-30H2,1-4H3
InChIKeyFMAXDKMQGBOQLT-UHFFFAOYSA-N
MW628.89 g/mol
LogP8.04
Rot. Bonds31

About 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate

2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate (PubChem CID 126605357) has the molecular formula C35H64O9 and a molecular weight of 628.89 g/mol. Its IUPAC name is 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate.

Molecular Properties

Compound Name2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
PubChem CID126605357
Molecular FormulaC35H64O9
Molecular Weight628.89 g/mol
Exact Mass628.46
IUPAC Name2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
SMILESCCCCCCC(=O)OCCOCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChIInChI=1S/C35H64O9/c1-5-9-13-17-21-31(36)41-26-25-40-27-35(28-42-32(37)22-18-14-10-6-2,29-43-33(38)23-19-15-11-7-3)30-44-34(39)24-20-16-12-8-4/h5-30H2,1-4H3
InChIKeyFMAXDKMQGBOQLT-UHFFFAOYSA-N
XLogP8.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741

Frequently Asked Questions

What is the IUPAC name of 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate?
The IUPAC name of 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate (CID 126605357) is 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate.
What is the SMILES notation for 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate?
The canonical SMILES for 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate is CCCCCCC(=O)OCCOCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC.
What is the InChIKey of 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate?
The InChIKey is FMAXDKMQGBOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O9/c1-5-9-13-17-21-31(36)41-26-25-40-27-35(28-42-32(37)22-18-14-10-6-2,29-43-33(38)23-19-15-11-7-3)30-44-34(39)24-20-16-12-8-4/h5-30H2,1-4H3.
What are the key properties of 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate?
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate has a molecular weight of 628.89 g/mol, XLogP of 8.04, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate is sourced from PubChem (CID 126605357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).