bis(6-methylheptyl) undecanedioate

C27H52O4 — CID 141305471

IUPACbis(6-methylheptyl) undecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C27H52O4/c1-24(2)18-12-10-16-22-30-26(28)20-14-8-6-5-7-9-15-21-27(29)31-23-17-11-13-19-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyHCOWQFAVDVXVPV-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.02
Rot. Bonds22

About bis(6-methylheptyl) undecanedioate

bis(6-methylheptyl) undecanedioate (PubChem CID 141305471) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is bis(6-methylheptyl) undecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) undecanedioate
PubChem CID141305471
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namebis(6-methylheptyl) undecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(=O)OCCCCCC(C)C
InChIInChI=1S/C27H52O4/c1-24(2)18-12-10-16-22-30-26(28)20-14-8-6-5-7-9-15-21-27(29)31-23-17-11-13-19-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyHCOWQFAVDVXVPV-UHFFFAOYSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.02
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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) undecanedioate?
The IUPAC name of bis(6-methylheptyl) undecanedioate (CID 141305471) is bis(6-methylheptyl) undecanedioate.
What is the SMILES notation for bis(6-methylheptyl) undecanedioate?
The canonical SMILES for bis(6-methylheptyl) undecanedioate is CC(C)CCCCCOC(=O)CCCCCCCCCC(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) undecanedioate?
The InChIKey is HCOWQFAVDVXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-24(2)18-12-10-16-22-30-26(28)20-14-8-6-5-7-9-15-21-27(29)31-23-17-11-13-19-25(3)4/h24-25H,5-23H2,1-4H3.
What are the key properties of bis(6-methylheptyl) undecanedioate?
bis(6-methylheptyl) undecanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.02, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) undecanedioate is sourced from PubChem (CID 141305471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).