ethane;(3-ethynylphenyl) butanoate;propan-2-ol

C17H26O3 — CID 142195817

IUPACethane;(3-ethynylphenyl) butanoate;propan-2-ol
SMILESC#Cc1cccc(OC(=O)CCC)c1.CC.CC(C)O
InChIInChI=1S/C12H12O2.C3H8O.C2H6/c1-3-6-12(13)14-11-8-5-7-10(4-2)9-11;1-3(2)4;1-2/h2,5,7-9H,3,6H2,1H3;3-4H,1-2H3;1-2H3
InChIKeyKICHSGBZFCJLCY-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.79
Rot. Bonds3

About ethane;(3-ethynylphenyl) butanoate;propan-2-ol

ethane;(3-ethynylphenyl) butanoate;propan-2-ol (PubChem CID 142195817) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethane;(3-ethynylphenyl) butanoate;propan-2-ol.

Molecular Properties

Compound Nameethane;(3-ethynylphenyl) butanoate;propan-2-ol
PubChem CID142195817
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethane;(3-ethynylphenyl) butanoate;propan-2-ol
SMILESC#Cc1cccc(OC(=O)CCC)c1.CC.CC(C)O
InChIInChI=1S/C12H12O2.C3H8O.C2H6/c1-3-6-12(13)14-11-8-5-7-10(4-2)9-11;1-3(2)4;1-2/h2,5,7-9H,3,6H2,1H3;3-4H,1-2H3;1-2H3
InChIKeyKICHSGBZFCJLCY-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-iodophenyl) butanoate
CID 613173
(3-ethynylphenyl) carbonofluoridate
CID 145368257
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
CID 172745992
CID 172745992
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117

Frequently Asked Questions

What is the IUPAC name of ethane;(3-ethynylphenyl) butanoate;propan-2-ol?
The IUPAC name of ethane;(3-ethynylphenyl) butanoate;propan-2-ol (CID 142195817) is ethane;(3-ethynylphenyl) butanoate;propan-2-ol.
What is the SMILES notation for ethane;(3-ethynylphenyl) butanoate;propan-2-ol?
The canonical SMILES for ethane;(3-ethynylphenyl) butanoate;propan-2-ol is C#Cc1cccc(OC(=O)CCC)c1.CC.CC(C)O.
What is the InChIKey of ethane;(3-ethynylphenyl) butanoate;propan-2-ol?
The InChIKey is KICHSGBZFCJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C3H8O.C2H6/c1-3-6-12(13)14-11-8-5-7-10(4-2)9-11;1-3(2)4;1-2/h2,5,7-9H,3,6H2,1H3;3-4H,1-2H3;1-2H3.
What are the key properties of ethane;(3-ethynylphenyl) butanoate;propan-2-ol?
ethane;(3-ethynylphenyl) butanoate;propan-2-ol has a molecular weight of 278.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-ethynylphenyl) butanoate;propan-2-ol is sourced from PubChem (CID 142195817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).