dipropan-2-yl 2-dodecylbutanedioate

C22H42O4 — CID 88833993

IUPACdipropan-2-yl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-20(22(24)26-19(4)5)17-21(23)25-18(2)3/h18-20H,6-17H2,1-5H3
InChIKeyOXJOMHYTZVDVEX-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds16

About dipropan-2-yl 2-dodecylbutanedioate

dipropan-2-yl 2-dodecylbutanedioate (PubChem CID 88833993) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dipropan-2-yl 2-dodecylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-dodecylbutanedioate
PubChem CID88833993
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedipropan-2-yl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-20(22(24)26-19(4)5)17-21(23)25-18(2)3/h18-20H,6-17H2,1-5H3
InChIKeyOXJOMHYTZVDVEX-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-dodecylbutanedioate?
The IUPAC name of dipropan-2-yl 2-dodecylbutanedioate (CID 88833993) is dipropan-2-yl 2-dodecylbutanedioate.
What is the SMILES notation for dipropan-2-yl 2-dodecylbutanedioate?
The canonical SMILES for dipropan-2-yl 2-dodecylbutanedioate is CCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-dodecylbutanedioate?
The InChIKey is OXJOMHYTZVDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-20(22(24)26-19(4)5)17-21(23)25-18(2)3/h18-20H,6-17H2,1-5H3.
What are the key properties of dipropan-2-yl 2-dodecylbutanedioate?
dipropan-2-yl 2-dodecylbutanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-dodecylbutanedioate is sourced from PubChem (CID 88833993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).