2,2-bis(nonoxymethyl)butyl decanoate

C34H68O4 — CID 86708419

IUPAC2,2-bis(nonoxymethyl)butyl decanoate
SMILESCCCCCCCCCOCC(CC)(COCCCCCCCCC)COC(=O)CCCCCCCCC
InChIInChI=1S/C34H68O4/c1-5-9-12-15-18-21-24-27-33(35)38-32-34(8-4,30-36-28-25-22-19-16-13-10-6-2)31-37-29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3
InChIKeyMIQLFUWLSMKXJQ-UHFFFAOYSA-N
MW540.91 g/mol
LogP10.60
Rot. Bonds31

About 2,2-bis(nonoxymethyl)butyl decanoate

2,2-bis(nonoxymethyl)butyl decanoate (PubChem CID 86708419) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is 2,2-bis(nonoxymethyl)butyl decanoate.

Molecular Properties

Compound Name2,2-bis(nonoxymethyl)butyl decanoate
PubChem CID86708419
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Name2,2-bis(nonoxymethyl)butyl decanoate
SMILESCCCCCCCCCOCC(CC)(COCCCCCCCCC)COC(=O)CCCCCCCCC
InChIInChI=1S/C34H68O4/c1-5-9-12-15-18-21-24-27-33(35)38-32-34(8-4,30-36-28-25-22-19-16-13-10-6-2)31-37-29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3
InChIKeyMIQLFUWLSMKXJQ-UHFFFAOYSA-N
XLogP10.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[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-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(nonoxymethyl)butyl decanoate?
The IUPAC name of 2,2-bis(nonoxymethyl)butyl decanoate (CID 86708419) is 2,2-bis(nonoxymethyl)butyl decanoate.
What is the SMILES notation for 2,2-bis(nonoxymethyl)butyl decanoate?
The canonical SMILES for 2,2-bis(nonoxymethyl)butyl decanoate is CCCCCCCCCOCC(CC)(COCCCCCCCCC)COC(=O)CCCCCCCCC.
What is the InChIKey of 2,2-bis(nonoxymethyl)butyl decanoate?
The InChIKey is MIQLFUWLSMKXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O4/c1-5-9-12-15-18-21-24-27-33(35)38-32-34(8-4,30-36-28-25-22-19-16-13-10-6-2)31-37-29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3.
What are the key properties of 2,2-bis(nonoxymethyl)butyl decanoate?
2,2-bis(nonoxymethyl)butyl decanoate has a molecular weight of 540.91 g/mol, XLogP of 10.60, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(nonoxymethyl)butyl decanoate is sourced from PubChem (CID 86708419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).