bis(5-methylhexyl) 3-ethyltridecanedioate

C29H56O4 — CID 87116784

IUPACbis(5-methylhexyl) 3-ethyltridecanedioate
SMILESCCC(CCCCCCCCCC(=O)OCCCCC(C)C)CC(=O)OCCCCC(C)C
InChIInChI=1S/C29H56O4/c1-6-27(24-29(31)33-23-17-15-19-26(4)5)20-12-10-8-7-9-11-13-21-28(30)32-22-16-14-18-25(2)3/h25-27H,6-24H2,1-5H3
InChIKeyJVMDRTMYSXNTIF-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.65
Rot. Bonds23

About bis(5-methylhexyl) 3-ethyltridecanedioate

bis(5-methylhexyl) 3-ethyltridecanedioate (PubChem CID 87116784) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is bis(5-methylhexyl) 3-ethyltridecanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 3-ethyltridecanedioate
PubChem CID87116784
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namebis(5-methylhexyl) 3-ethyltridecanedioate
SMILESCCC(CCCCCCCCCC(=O)OCCCCC(C)C)CC(=O)OCCCCC(C)C
InChIInChI=1S/C29H56O4/c1-6-27(24-29(31)33-23-17-15-19-26(4)5)20-12-10-8-7-9-11-13-21-28(30)32-22-16-14-18-25(2)3/h25-27H,6-24H2,1-5H3
InChIKeyJVMDRTMYSXNTIF-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.65
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(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
dioctyl 3-ethyltridecanedioate
CID 87117223
dibutyl 3-ethyltridecanedioate
CID 87116234
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 3-ethyltridecanedioate?
The IUPAC name of bis(5-methylhexyl) 3-ethyltridecanedioate (CID 87116784) is bis(5-methylhexyl) 3-ethyltridecanedioate.
What is the SMILES notation for bis(5-methylhexyl) 3-ethyltridecanedioate?
The canonical SMILES for bis(5-methylhexyl) 3-ethyltridecanedioate is CCC(CCCCCCCCCC(=O)OCCCCC(C)C)CC(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) 3-ethyltridecanedioate?
The InChIKey is JVMDRTMYSXNTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-6-27(24-29(31)33-23-17-15-19-26(4)5)20-12-10-8-7-9-11-13-21-28(30)32-22-16-14-18-25(2)3/h25-27H,6-24H2,1-5H3.
What are the key properties of bis(5-methylhexyl) 3-ethyltridecanedioate?
bis(5-methylhexyl) 3-ethyltridecanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.65, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) 3-ethyltridecanedioate is sourced from PubChem (CID 87116784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).