1-propoxypropan-2-yl nonanoate

C15H30O3 — CID 91699050

IUPAC1-propoxypropan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COCCC
InChIInChI=1S/C15H30O3/c1-4-6-7-8-9-10-11-15(16)18-14(3)13-17-12-5-2/h14H,4-13H2,1-3H3
InChIKeyKJHVXJNBYBNEGI-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.10
Rot. Bonds12

About 1-propoxypropan-2-yl nonanoate

1-propoxypropan-2-yl nonanoate (PubChem CID 91699050) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-propoxypropan-2-yl nonanoate.

Molecular Properties

Compound Name1-propoxypropan-2-yl nonanoate
PubChem CID91699050
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name1-propoxypropan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COCCC
InChIInChI=1S/C15H30O3/c1-4-6-7-8-9-10-11-15(16)18-14(3)13-17-12-5-2/h14H,4-13H2,1-3H3
InChIKeyKJHVXJNBYBNEGI-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.10
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-methoxypropan-2-yl icosanoate
CID 91752077
1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
CID 59502576
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
CID 20615672
1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-acetyloxypropan-2-yl decanoate
CID 150997925
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropan-2-yl nonanoate?
The IUPAC name of 1-propoxypropan-2-yl nonanoate (CID 91699050) is 1-propoxypropan-2-yl nonanoate.
What is the SMILES notation for 1-propoxypropan-2-yl nonanoate?
The canonical SMILES for 1-propoxypropan-2-yl nonanoate is CCCCCCCCC(=O)OC(C)COCCC.
What is the InChIKey of 1-propoxypropan-2-yl nonanoate?
The InChIKey is KJHVXJNBYBNEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-4-6-7-8-9-10-11-15(16)18-14(3)13-17-12-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 1-propoxypropan-2-yl nonanoate?
1-propoxypropan-2-yl nonanoate has a molecular weight of 258.40 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropan-2-yl nonanoate is sourced from PubChem (CID 91699050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).