propan-2-yl 2,2-didodecoxypropanoate

C30H60O4 — CID 20559771

IUPACpropan-2-yl 2,2-didodecoxypropanoate
SMILESCCCCCCCCCCCCOC(C)(OCCCCCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-30(5,29(31)34-28(3)4)33-27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyUCWGDCWMVSCXRK-UHFFFAOYSA-N
MW484.81 g/mol
LogP9.53
Rot. Bonds26

About propan-2-yl 2,2-didodecoxypropanoate

propan-2-yl 2,2-didodecoxypropanoate (PubChem CID 20559771) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is propan-2-yl 2,2-didodecoxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-didodecoxypropanoate
PubChem CID20559771
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Namepropan-2-yl 2,2-didodecoxypropanoate
SMILESCCCCCCCCCCCCOC(C)(OCCCCCCCCCCCC)C(=O)OC(C)C
InChIInChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-30(5,29(31)34-28(3)4)33-27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyUCWGDCWMVSCXRK-UHFFFAOYSA-N
XLogP9.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-didecoxypropanoic acid
CID 101272673
3,3-dipentoxybutan-2-one
CID 163406006
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
hexan-1-ol;hexyl 2,2-dihexoxypropanoate;methane;methyl 2-oxopropanoate
CID 159488559
2-hexoxy-2-methylpropanoic acid
CID 114989010
3-hexoxy-3-methylbutan-2-one
CID 164846460
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-didodecoxypropanoate?
The IUPAC name of propan-2-yl 2,2-didodecoxypropanoate (CID 20559771) is propan-2-yl 2,2-didodecoxypropanoate.
What is the SMILES notation for propan-2-yl 2,2-didodecoxypropanoate?
The canonical SMILES for propan-2-yl 2,2-didodecoxypropanoate is CCCCCCCCCCCCOC(C)(OCCCCCCCCCCCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,2-didodecoxypropanoate?
The InChIKey is UCWGDCWMVSCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O4/c1-6-8-10-12-14-16-18-20-22-24-26-32-30(5,29(31)34-28(3)4)33-27-25-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3.
What are the key properties of propan-2-yl 2,2-didodecoxypropanoate?
propan-2-yl 2,2-didodecoxypropanoate has a molecular weight of 484.81 g/mol, XLogP of 9.53, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-didodecoxypropanoate is sourced from PubChem (CID 20559771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).