bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate

C30H58O4 — CID 87117444

IUPACbis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
SMILESCC(C)COC(=O)CCCCCCCCCCCCCCCC(CC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-25(2)23-33-29(31)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28(27(5)6)22-30(32)34-24-26(3)4/h25-28H,7-24H2,1-6H3
InChIKeyMBICCCJUGQNCJD-UHFFFAOYSA-N
MW482.79 g/mol
LogP8.90
Rot. Bonds23

About bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate

bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate (PubChem CID 87117444) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
PubChem CID87117444
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namebis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
SMILESCC(C)COC(=O)CCCCCCCCCCCCCCCC(CC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-25(2)23-33-29(31)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28(27(5)6)22-30(32)34-24-26(3)4/h25-28H,7-24H2,1-6H3
InChIKeyMBICCCJUGQNCJD-UHFFFAOYSA-N
XLogP8.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 58.90
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(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
bis(2-ethylhexyl) 3-propan-2-yltridecanedioate
CID 89438972
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
bis(2-methylpropyl) 2,3-dimethylhexadecanedioate
CID 87116791
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
2-methylpropyl 5-methoxypentanoate
CID 134561762
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate?
The IUPAC name of bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate (CID 87117444) is bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate.
What is the SMILES notation for bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate?
The canonical SMILES for bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate is CC(C)COC(=O)CCCCCCCCCCCCCCCC(CC(=O)OCC(C)C)C(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate?
The InChIKey is MBICCCJUGQNCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-25(2)23-33-29(31)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28(27(5)6)22-30(32)34-24-26(3)4/h25-28H,7-24H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate?
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate has a molecular weight of 482.79 g/mol, XLogP of 8.90, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate is sourced from PubChem (CID 87117444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).