(1-oxo-1-pentoxypentan-3-yl) hexanoate

C16H30O4 — CID 19889233

IUPAC(1-oxo-1-pentoxypentan-3-yl) hexanoate
SMILESCCCCCOC(=O)CC(CC)OC(=O)CCCCC
InChIInChI=1S/C16H30O4/c1-4-7-9-11-15(17)20-14(6-3)13-16(18)19-12-10-8-5-2/h14H,4-13H2,1-3H3
InChIKeyFTBUCTUANMOPHT-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.01
Rot. Bonds12

About (1-oxo-1-pentoxypentan-3-yl) hexanoate

(1-oxo-1-pentoxypentan-3-yl) hexanoate (PubChem CID 19889233) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1-oxo-1-pentoxypentan-3-yl) hexanoate.

Molecular Properties

Compound Name(1-oxo-1-pentoxypentan-3-yl) hexanoate
PubChem CID19889233
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(1-oxo-1-pentoxypentan-3-yl) hexanoate
SMILESCCCCCOC(=O)CC(CC)OC(=O)CCCCC
InChIInChI=1S/C16H30O4/c1-4-7-9-11-15(17)20-14(6-3)13-16(18)19-12-10-8-5-2/h14H,4-13H2,1-3H3
InChIKeyFTBUCTUANMOPHT-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.01
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-propoxypentan-3-yl) nonanoate
CID 19889262
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
3-heptacosanoyloxypentanoic acid
CID 138218123
3-octadecanoyloxypentanoic acid
CID 138205096
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pentoxypentan-3-yl) hexanoate?
The IUPAC name of (1-oxo-1-pentoxypentan-3-yl) hexanoate (CID 19889233) is (1-oxo-1-pentoxypentan-3-yl) hexanoate.
What is the SMILES notation for (1-oxo-1-pentoxypentan-3-yl) hexanoate?
The canonical SMILES for (1-oxo-1-pentoxypentan-3-yl) hexanoate is CCCCCOC(=O)CC(CC)OC(=O)CCCCC.
What is the InChIKey of (1-oxo-1-pentoxypentan-3-yl) hexanoate?
The InChIKey is FTBUCTUANMOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-7-9-11-15(17)20-14(6-3)13-16(18)19-12-10-8-5-2/h14H,4-13H2,1-3H3.
What are the key properties of (1-oxo-1-pentoxypentan-3-yl) hexanoate?
(1-oxo-1-pentoxypentan-3-yl) hexanoate has a molecular weight of 286.41 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pentoxypentan-3-yl) hexanoate is sourced from PubChem (CID 19889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).