2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate

C30H56O6 — CID 87353288

IUPAC2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
SMILESCCC(COC(=O)CCCCC(C)C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C
InChIInChI=1S/C30H56O6/c1-8-30(21-34-27(31)18-12-9-15-24(2)3,22-35-28(32)19-13-10-16-25(4)5)23-36-29(33)20-14-11-17-26(6)7/h24-26H,8-23H2,1-7H3
InChIKeyINSFLYAAYAYLHS-UHFFFAOYSA-N
MW512.77 g/mol
LogP7.66
Rot. Bonds22

About 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate

2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate (PubChem CID 87353288) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate.

Molecular Properties

Compound Name2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
PubChem CID87353288
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
SMILESCCC(COC(=O)CCCCC(C)C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C
InChIInChI=1S/C30H56O6/c1-8-30(21-34-27(31)18-12-9-15-24(2)3,22-35-28(32)19-13-10-16-25(4)5)23-36-29(33)20-14-11-17-26(6)7/h24-26H,8-23H2,1-7H3
InChIKeyINSFLYAAYAYLHS-UHFFFAOYSA-N
XLogP7.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
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
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
CID 166582263

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate?
The IUPAC name of 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate (CID 87353288) is 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate.
What is the SMILES notation for 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate?
The canonical SMILES for 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate is CCC(COC(=O)CCCCC(C)C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C.
What is the InChIKey of 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate?
The InChIKey is INSFLYAAYAYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-8-30(21-34-27(31)18-12-9-15-24(2)3,22-35-28(32)19-13-10-16-25(4)5)23-36-29(33)20-14-11-17-26(6)7/h24-26H,8-23H2,1-7H3.
What are the key properties of 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate?
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate has a molecular weight of 512.77 g/mol, XLogP of 7.66, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate is sourced from PubChem (CID 87353288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).