dodecan-5-yl 2-ethylhexanoate;ethoxyethane

C24H50O3 — CID 87601702

IUPACdodecan-5-yl 2-ethylhexanoate;ethoxyethane
SMILESCCCCCCCC(CCCC)OC(=O)C(CC)CCCC.CCOCC
InChIInChI=1S/C20H40O2.C4H10O/c1-5-9-12-13-14-17-19(16-11-7-3)22-20(21)18(8-4)15-10-6-2;1-3-5-4-2/h18-19H,5-17H2,1-4H3;3-4H2,1-2H3
InChIKeyGKLGBDUVHIYGMX-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.71
Rot. Bonds17

About dodecan-5-yl 2-ethylhexanoate;ethoxyethane

dodecan-5-yl 2-ethylhexanoate;ethoxyethane (PubChem CID 87601702) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is dodecan-5-yl 2-ethylhexanoate;ethoxyethane.

Molecular Properties

Compound Namedodecan-5-yl 2-ethylhexanoate;ethoxyethane
PubChem CID87601702
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Namedodecan-5-yl 2-ethylhexanoate;ethoxyethane
SMILESCCCCCCCC(CCCC)OC(=O)C(CC)CCCC.CCOCC
InChIInChI=1S/C20H40O2.C4H10O/c1-5-9-12-13-14-17-19(16-11-7-3)22-20(21)18(8-4)15-10-6-2;1-3-5-4-2/h18-19H,5-17H2,1-4H3;3-4H2,1-2H3
InChIKeyGKLGBDUVHIYGMX-UHFFFAOYSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.71
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

pentan-3-yl 2-ethylhexanoate
CID 22213614
ethyl 2-ethyldocosanoate
CID 175304380
ethoxyethane;2-ethyloctanoic acid
CID 87339497
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
9-octan-3-yloxycarbonylheptadecanoic acid
CID 87145098
13-(2-aminohydrazinyl)tridecan-5-yl 10-(2-aminohydrazinyl)-2-butyldecanoate
CID 145161228
ethyl 2-ethyloctadecaneperoxoate
CID 88655570
2-(2-ethyloctanoyloxy)acetic acid
CID 87270647
decyl 2-ethyldecanoate
CID 22665194
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713

Frequently Asked Questions

What is the IUPAC name of dodecan-5-yl 2-ethylhexanoate;ethoxyethane?
The IUPAC name of dodecan-5-yl 2-ethylhexanoate;ethoxyethane (CID 87601702) is dodecan-5-yl 2-ethylhexanoate;ethoxyethane.
What is the SMILES notation for dodecan-5-yl 2-ethylhexanoate;ethoxyethane?
The canonical SMILES for dodecan-5-yl 2-ethylhexanoate;ethoxyethane is CCCCCCCC(CCCC)OC(=O)C(CC)CCCC.CCOCC.
What is the InChIKey of dodecan-5-yl 2-ethylhexanoate;ethoxyethane?
The InChIKey is GKLGBDUVHIYGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C4H10O/c1-5-9-12-13-14-17-19(16-11-7-3)22-20(21)18(8-4)15-10-6-2;1-3-5-4-2/h18-19H,5-17H2,1-4H3;3-4H2,1-2H3.
What are the key properties of dodecan-5-yl 2-ethylhexanoate;ethoxyethane?
dodecan-5-yl 2-ethylhexanoate;ethoxyethane has a molecular weight of 386.66 g/mol, XLogP of 7.71, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-5-yl 2-ethylhexanoate;ethoxyethane is sourced from PubChem (CID 87601702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).