bis(6-methylheptyl) 3-methyltridecanedioate

C30H58O4 — CID 87116761

IUPACbis(6-methylheptyl) 3-methyltridecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(C)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C30H58O4/c1-26(2)19-13-11-17-23-33-29(31)22-16-10-8-6-7-9-15-21-28(5)25-30(32)34-24-18-12-14-20-27(3)4/h26-28H,6-25H2,1-5H3
InChIKeyAOZLKOXVDMWRRR-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.04
Rot. Bonds24

About bis(6-methylheptyl) 3-methyltridecanedioate

bis(6-methylheptyl) 3-methyltridecanedioate (PubChem CID 87116761) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is bis(6-methylheptyl) 3-methyltridecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 3-methyltridecanedioate
PubChem CID87116761
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namebis(6-methylheptyl) 3-methyltridecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(C)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C30H58O4/c1-26(2)19-13-11-17-23-33-29(31)22-16-10-8-6-7-9-15-21-28(5)25-30(32)34-24-18-12-14-20-27(3)4/h26-28H,6-25H2,1-5H3
InChIKeyAOZLKOXVDMWRRR-UHFFFAOYSA-N
XLogP9.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.04
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

bis(6-methylheptyl) 3-methylhexadecanedioate
CID 87116782
12-methyltridecyl 11-methyldodecanoate
CID 118937186
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 3-methyltridecanedioate?
The IUPAC name of bis(6-methylheptyl) 3-methyltridecanedioate (CID 87116761) is bis(6-methylheptyl) 3-methyltridecanedioate.
What is the SMILES notation for bis(6-methylheptyl) 3-methyltridecanedioate?
The canonical SMILES for bis(6-methylheptyl) 3-methyltridecanedioate is CC(C)CCCCCOC(=O)CCCCCCCCCC(C)CC(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 3-methyltridecanedioate?
The InChIKey is AOZLKOXVDMWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-26(2)19-13-11-17-23-33-29(31)22-16-10-8-6-7-9-15-21-28(5)25-30(32)34-24-18-12-14-20-27(3)4/h26-28H,6-25H2,1-5H3.
What are the key properties of bis(6-methylheptyl) 3-methyltridecanedioate?
bis(6-methylheptyl) 3-methyltridecanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.04, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 3-methyltridecanedioate is sourced from PubChem (CID 87116761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).