bis(4-methylpentyl) 2-methylheptadecanedioate

C30H58O4 — CID 87117266

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

About bis(4-methylpentyl) 2-methylheptadecanedioate

bis(4-methylpentyl) 2-methylheptadecanedioate (PubChem CID 87117266) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is bis(4-methylpentyl) 2-methylheptadecanedioate.

Molecular Properties

Compound Namebis(4-methylpentyl) 2-methylheptadecanedioate
PubChem CID87117266
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namebis(4-methylpentyl) 2-methylheptadecanedioate
SMILESCC(C)CCCOC(=O)CCCCCCCCCCCCCCC(C)C(=O)OCCCC(C)C
InChIInChI=1S/C30H58O4/c1-26(2)20-18-24-33-29(31)23-17-15-13-11-9-7-6-8-10-12-14-16-22-28(5)30(32)34-25-19-21-27(3)4/h26-28H,6-25H2,1-5H3
InChIKeyMKGCABROJIDLCI-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) 2-methyldodecanedioate
CID 87116058
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(4-methylpentyl) heptadecanedioate
CID 87117081
bis(5-methylhexyl) nonanedioate
CID 134283781
10-methylundecyl 9-methyldecanoate
CID 139914472
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
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(7-methyloctyl) decanedioate
CID 14029531

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) 2-methylheptadecanedioate?
The IUPAC name of bis(4-methylpentyl) 2-methylheptadecanedioate (CID 87117266) is bis(4-methylpentyl) 2-methylheptadecanedioate.
What is the SMILES notation for bis(4-methylpentyl) 2-methylheptadecanedioate?
The canonical SMILES for bis(4-methylpentyl) 2-methylheptadecanedioate is CC(C)CCCOC(=O)CCCCCCCCCCCCCCC(C)C(=O)OCCCC(C)C.
What is the InChIKey of bis(4-methylpentyl) 2-methylheptadecanedioate?
The InChIKey is MKGCABROJIDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-26(2)20-18-24-33-29(31)23-17-15-13-11-9-7-6-8-10-12-14-16-22-28(5)30(32)34-25-19-21-27(3)4/h26-28H,6-25H2,1-5H3.
What are the key properties of bis(4-methylpentyl) 2-methylheptadecanedioate?
bis(4-methylpentyl) 2-methylheptadecanedioate 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(4-methylpentyl) 2-methylheptadecanedioate is sourced from PubChem (CID 87117266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).