1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate

C16H32O3 — CID 91693532

IUPAC1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C16H32O3/c1-6-7-8-9-10-11-12-15(17)19-14(2)13-18-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyFGLVSVRSIWXAKB-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.48
Rot. Bonds10

About 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate

1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate (PubChem CID 91693532) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
PubChem CID91693532
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C16H32O3/c1-6-7-8-9-10-11-12-15(17)19-14(2)13-18-16(3,4)5/h14H,6-13H2,1-5H3
InChIKeyFGLVSVRSIWXAKB-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 5-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] pentanedioate
CID 91706113
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
1-methoxypropan-2-yl icosanoate
CID 91752077
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
1-acetyloxypropan-2-yl decanoate
CID 150997925
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate (CID 91693532) is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate is CCCCCCCCC(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate?
The InChIKey is FGLVSVRSIWXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-6-7-8-9-10-11-12-15(17)19-14(2)13-18-16(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate?
1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate has a molecular weight of 272.43 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate is sourced from PubChem (CID 91693532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).