dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate

C30H58O4 — CID 87117585

IUPACdipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
SMILESCC(C)OC(=O)CCCCCCCCCCCCCCC(C(C)C)C(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-23(2)27(29(24(3)4)30(32)34-26(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-22-28(31)33-25(5)6/h23-27,29H,9-22H2,1-8H3
InChIKeyDCVNRWSOUFSTKO-UHFFFAOYSA-N
MW482.79 g/mol
LogP8.90
Rot. Bonds21

About dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate

dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate (PubChem CID 87117585) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
PubChem CID87117585
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
SMILESCC(C)OC(=O)CCCCCCCCCCCCCCC(C(C)C)C(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-23(2)27(29(24(3)4)30(32)34-26(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-22-28(31)33-25(5)6/h23-27,29H,9-22H2,1-8H3
InChIKeyDCVNRWSOUFSTKO-UHFFFAOYSA-N
XLogP8.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
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

dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
diethyl 2,3-di(propan-2-yl)tridecanedioate
CID 87116335
bis(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
CID 87116927
bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
CID 87116956
10-oxo-6-propan-2-yl-10-propan-2-yloxydecanoic acid
CID 57078469
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl 5-hydroxydodecanoate
CID 14065444

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate?
The IUPAC name of dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate (CID 87117585) is dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate.
What is the SMILES notation for dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate?
The canonical SMILES for dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate is CC(C)OC(=O)CCCCCCCCCCCCCCC(C(C)C)C(C(=O)OC(C)C)C(C)C.
What is the InChIKey of dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate?
The InChIKey is DCVNRWSOUFSTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-23(2)27(29(24(3)4)30(32)34-26(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-22-28(31)33-25(5)6/h23-27,29H,9-22H2,1-8H3.
What are the key properties of dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate?
dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate has a molecular weight of 482.79 g/mol, XLogP of 8.90, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate is sourced from PubChem (CID 87117585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).