(1-oxo-1-propoxypentan-3-yl) nonanoate

C17H32O4 — CID 19889262

IUPAC(1-oxo-1-propoxypentan-3-yl) nonanoate
SMILESCCCCCCCCC(=O)OC(CC)CC(=O)OCCC
InChIInChI=1S/C17H32O4/c1-4-7-8-9-10-11-12-16(18)21-15(6-3)14-17(19)20-13-5-2/h15H,4-14H2,1-3H3
InChIKeySQICJHWDZRGWQA-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds13

About (1-oxo-1-propoxypentan-3-yl) nonanoate

(1-oxo-1-propoxypentan-3-yl) nonanoate (PubChem CID 19889262) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1-oxo-1-propoxypentan-3-yl) nonanoate.

Molecular Properties

Compound Name(1-oxo-1-propoxypentan-3-yl) nonanoate
PubChem CID19889262
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(1-oxo-1-propoxypentan-3-yl) nonanoate
SMILESCCCCCCCCC(=O)OC(CC)CC(=O)OCCC
InChIInChI=1S/C17H32O4/c1-4-7-8-9-10-11-12-16(18)21-15(6-3)14-17(19)20-13-5-2/h15H,4-14H2,1-3H3
InChIKeySQICJHWDZRGWQA-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
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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Related Compounds

(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
propyl docosanoate
CID 3015299
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl heptanoate
CID 146681550
undecan-3-yl nonanoate
CID 140749833

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-propoxypentan-3-yl) nonanoate?
The IUPAC name of (1-oxo-1-propoxypentan-3-yl) nonanoate (CID 19889262) is (1-oxo-1-propoxypentan-3-yl) nonanoate.
What is the SMILES notation for (1-oxo-1-propoxypentan-3-yl) nonanoate?
The canonical SMILES for (1-oxo-1-propoxypentan-3-yl) nonanoate is CCCCCCCCC(=O)OC(CC)CC(=O)OCCC.
What is the InChIKey of (1-oxo-1-propoxypentan-3-yl) nonanoate?
The InChIKey is SQICJHWDZRGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-7-8-9-10-11-12-16(18)21-15(6-3)14-17(19)20-13-5-2/h15H,4-14H2,1-3H3.
What are the key properties of (1-oxo-1-propoxypentan-3-yl) nonanoate?
(1-oxo-1-propoxypentan-3-yl) nonanoate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-propoxypentan-3-yl) nonanoate is sourced from PubChem (CID 19889262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).