4-propoxybutyl 2-ethylhexanoate

C15H30O3 — CID 19804568

IUPAC4-propoxybutyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCOCCC
InChIInChI=1S/C15H30O3/c1-4-7-10-14(6-3)15(16)18-13-9-8-12-17-11-5-2/h14H,4-13H2,1-3H3
InChIKeyYXRLRRVNBSUPDY-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.95
Rot. Bonds12

About 4-propoxybutyl 2-ethylhexanoate

4-propoxybutyl 2-ethylhexanoate (PubChem CID 19804568) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 4-propoxybutyl 2-ethylhexanoate.

Molecular Properties

Compound Name4-propoxybutyl 2-ethylhexanoate
PubChem CID19804568
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name4-propoxybutyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCOCCC
InChIInChI=1S/C15H30O3/c1-4-7-10-14(6-3)15(16)18-13-9-8-12-17-11-5-2/h14H,4-13H2,1-3H3
InChIKeyYXRLRRVNBSUPDY-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194
2-(2-hydroxyethoxy)ethyl 2-ethylhexanoate
CID 19879658
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butylhexanoate;stannane
CID 172996715
octyl 2-butyldocosanoate
CID 174740469
nonadecyl 2-ethylbutanoate
CID 91709791

Frequently Asked Questions

What is the IUPAC name of 4-propoxybutyl 2-ethylhexanoate?
The IUPAC name of 4-propoxybutyl 2-ethylhexanoate (CID 19804568) is 4-propoxybutyl 2-ethylhexanoate.
What is the SMILES notation for 4-propoxybutyl 2-ethylhexanoate?
The canonical SMILES for 4-propoxybutyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCCCOCCC.
What is the InChIKey of 4-propoxybutyl 2-ethylhexanoate?
The InChIKey is YXRLRRVNBSUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-4-7-10-14(6-3)15(16)18-13-9-8-12-17-11-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 4-propoxybutyl 2-ethylhexanoate?
4-propoxybutyl 2-ethylhexanoate has a molecular weight of 258.40 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybutyl 2-ethylhexanoate is sourced from PubChem (CID 19804568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).