dipropan-2-yl 2,2-di(propan-2-yl)decanedioate

C22H42O4 — CID 141253960

IUPACdipropan-2-yl 2,2-di(propan-2-yl)decanedioate
SMILESCC(C)OC(=O)CCCCCCCC(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4/c1-16(2)22(17(3)4,21(24)26-19(7)8)15-13-11-9-10-12-14-20(23)25-18(5)6/h16-19H,9-15H2,1-8H3
InChIKeyVRSXXSBHGXFYSJ-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.92
Rot. Bonds13

About dipropan-2-yl 2,2-di(propan-2-yl)decanedioate

dipropan-2-yl 2,2-di(propan-2-yl)decanedioate (PubChem CID 141253960) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dipropan-2-yl 2,2-di(propan-2-yl)decanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,2-di(propan-2-yl)decanedioate
PubChem CID141253960
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedipropan-2-yl 2,2-di(propan-2-yl)decanedioate
SMILESCC(C)OC(=O)CCCCCCCC(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4/c1-16(2)22(17(3)4,21(24)26-19(7)8)15-13-11-9-10-12-14-20(23)25-18(5)6/h16-19H,9-15H2,1-8H3
InChIKeyVRSXXSBHGXFYSJ-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.92
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

propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate
CID 89462582
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
propan-2-yl 2,2,3,3,4,4-hexakis(decanoyloxy)hexadecanoate
CID 156672440
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,2-di(propan-2-yl)decanedioate?
The IUPAC name of dipropan-2-yl 2,2-di(propan-2-yl)decanedioate (CID 141253960) is dipropan-2-yl 2,2-di(propan-2-yl)decanedioate.
What is the SMILES notation for dipropan-2-yl 2,2-di(propan-2-yl)decanedioate?
The canonical SMILES for dipropan-2-yl 2,2-di(propan-2-yl)decanedioate is CC(C)OC(=O)CCCCCCCC(C(=O)OC(C)C)(C(C)C)C(C)C.
What is the InChIKey of dipropan-2-yl 2,2-di(propan-2-yl)decanedioate?
The InChIKey is VRSXXSBHGXFYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-16(2)22(17(3)4,21(24)26-19(7)8)15-13-11-9-10-12-14-20(23)25-18(5)6/h16-19H,9-15H2,1-8H3.
What are the key properties of dipropan-2-yl 2,2-di(propan-2-yl)decanedioate?
dipropan-2-yl 2,2-di(propan-2-yl)decanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,2-di(propan-2-yl)decanedioate is sourced from PubChem (CID 141253960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).