ethane;3-ethylhexane;ethyl prop-2-ynoate

C15H30O2 — CID 155684884

IUPACethane;3-ethylhexane;ethyl prop-2-ynoate
SMILESC#CC(=O)OCC.CC.CCCC(CC)CC
InChIInChI=1S/C8H18.C5H6O2.C2H6/c1-4-7-8(5-2)6-3;1-3-5(6)7-4-2;1-2/h8H,4-7H2,1-3H3;1H,4H2,2H3;1-2H3
InChIKeySUVZEUJVWPCNFY-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.43
Rot. Bonds5

About ethane;3-ethylhexane;ethyl prop-2-ynoate

ethane;3-ethylhexane;ethyl prop-2-ynoate (PubChem CID 155684884) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is ethane;3-ethylhexane;ethyl prop-2-ynoate.

Molecular Properties

Compound Nameethane;3-ethylhexane;ethyl prop-2-ynoate
PubChem CID155684884
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Nameethane;3-ethylhexane;ethyl prop-2-ynoate
SMILESC#CC(=O)OCC.CC.CCCC(CC)CC
InChIInChI=1S/C8H18.C5H6O2.C2H6/c1-4-7-8(5-2)6-3;1-3-5(6)7-4-2;1-2/h8H,4-7H2,1-3H3;1H,4H2,2H3;1-2H3
InChIKeySUVZEUJVWPCNFY-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-ynoate
CID 12182
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
ethyl prop-2-ynoate;propanoic acid
CID 175189820
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
iodomethyl prop-2-ynoate
CID 89038974
ethyl 5-ethylheptanoate
CID 57319942
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
ethane;ethyl 2-methylbutanoate
CID 144747106
(4S)-4-ethylheptan-2-one
CID 87332428
2-bromoethyl prop-2-ynoate
CID 13117531

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylhexane;ethyl prop-2-ynoate?
The IUPAC name of ethane;3-ethylhexane;ethyl prop-2-ynoate (CID 155684884) is ethane;3-ethylhexane;ethyl prop-2-ynoate.
What is the SMILES notation for ethane;3-ethylhexane;ethyl prop-2-ynoate?
The canonical SMILES for ethane;3-ethylhexane;ethyl prop-2-ynoate is C#CC(=O)OCC.CC.CCCC(CC)CC.
What is the InChIKey of ethane;3-ethylhexane;ethyl prop-2-ynoate?
The InChIKey is SUVZEUJVWPCNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H6O2.C2H6/c1-4-7-8(5-2)6-3;1-3-5(6)7-4-2;1-2/h8H,4-7H2,1-3H3;1H,4H2,2H3;1-2H3.
What are the key properties of ethane;3-ethylhexane;ethyl prop-2-ynoate?
ethane;3-ethylhexane;ethyl prop-2-ynoate has a molecular weight of 242.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylhexane;ethyl prop-2-ynoate is sourced from PubChem (CID 155684884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).