dipropan-2-yl 2-octylpropanedioate

C17H32O4 — CID 18370785

IUPACdipropan-2-yl 2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H32O4/c1-6-7-8-9-10-11-12-15(16(18)20-13(2)3)17(19)21-14(4)5/h13-15H,6-12H2,1-5H3
InChIKeyFUYBSFSPOLWMFG-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds11

About dipropan-2-yl 2-octylpropanedioate

dipropan-2-yl 2-octylpropanedioate (PubChem CID 18370785) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dipropan-2-yl 2-octylpropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-octylpropanedioate
PubChem CID18370785
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedipropan-2-yl 2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H32O4/c1-6-7-8-9-10-11-12-15(16(18)20-13(2)3)17(19)21-14(4)5/h13-15H,6-12H2,1-5H3
InChIKeyFUYBSFSPOLWMFG-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-butanoyltetradecanoate
CID 118356607
propan-2-yl 2-pentyloctanoate
CID 130235852
propan-2-yl 2-(1-carboxyoxyethenyl)tetradecanoate
CID 155673129
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
dimethyl 2-dodecylpropanedioate
CID 158514957
diicosyl 2-icosylpropanedioate
CID 139968248
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
CID 103972736
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
propan-2-yl 2-formyloxydodecanoate
CID 54456763

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-octylpropanedioate?
The IUPAC name of dipropan-2-yl 2-octylpropanedioate (CID 18370785) is dipropan-2-yl 2-octylpropanedioate.
What is the SMILES notation for dipropan-2-yl 2-octylpropanedioate?
The canonical SMILES for dipropan-2-yl 2-octylpropanedioate is CCCCCCCCC(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-octylpropanedioate?
The InChIKey is FUYBSFSPOLWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-7-8-9-10-11-12-15(16(18)20-13(2)3)17(19)21-14(4)5/h13-15H,6-12H2,1-5H3.
What are the key properties of dipropan-2-yl 2-octylpropanedioate?
dipropan-2-yl 2-octylpropanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-octylpropanedioate is sourced from PubChem (CID 18370785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).