ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate

C24H34O4 — CID 177226371

IUPACethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate
SMILESC=C/C(=C\C)C(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1.CC
InChIInChI=1S/C22H28O4.C2H6/c1-4-17(5-2)16(3)25-21(23)15-19-13-9-10-14-20(19)26-22(24)18-11-7-6-8-12-18;1-2/h4-5,9-10,13-14,16,18H,1,6-8,11-12,15H2,2-3H3;1-2H3/b17-5+;
InChIKeyBDYLLANHJWIISF-YAKHFBBESA-N
MW386.53 g/mol
LogP5.80
Rot. Bonds7

About ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate

ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate (PubChem CID 177226371) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Nameethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate
PubChem CID177226371
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Nameethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate
SMILESC=C/C(=C\C)C(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1.CC
InChIInChI=1S/C22H28O4.C2H6/c1-4-17(5-2)16(3)25-21(23)15-19-13-9-10-14-20(19)26-22(24)18-11-7-6-8-12-18;1-2/h4-5,9-10,13-14,16,18H,1,6-8,11-12,15H2,2-3H3;1-2H3/b17-5+;
InChIKeyBDYLLANHJWIISF-YAKHFBBESA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
CID 177226617
2-[2-(cyclohexanecarbonyloxy)phenyl]acetic acid
CID 172567319
2-[[2-(cyclohexanecarbonyloxy)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 177295092
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
1-cyclobutyl-2-(2-methoxyphenyl)ethanone
CID 61079535
(2-methoxyphenyl)methyl cyclopentanecarboxylate
CID 78760103
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
CID 172567257
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694
[2-(bromomethyl)phenyl] methyl carbonate
CID 122649168
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate (CID 177226371) is ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate is C=C/C(=C\C)C(C)OC(=O)Cc1ccccc1OC(=O)C1CCCCC1.CC.
What is the InChIKey of ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate?
The InChIKey is BDYLLANHJWIISF-YAKHFBBESA-N. The full InChI is InChI=1S/C22H28O4.C2H6/c1-4-17(5-2)16(3)25-21(23)15-19-13-9-10-14-20(19)26-22(24)18-11-7-6-8-12-18;1-2/h4-5,9-10,13-14,16,18H,1,6-8,11-12,15H2,2-3H3;1-2H3/b17-5+;.
What are the key properties of ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate?
ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate has a molecular weight of 386.53 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[2-[(E)-3-ethenylpent-3-en-2-yl]oxy-2-oxoethyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 177226371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).