[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

C22H28O4 — CID 173096976

IUPAC[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCC)cc2)CC1
InChIInChI=1S/C22H28O4/c1-3-5-17-6-11-19(12-7-17)22(24)26-20-13-8-18(9-14-20)10-15-21(23)25-16-4-2/h3,8-10,13-15,17,19H,1,4-7,11-12,16H2,2H3/b15-10+
InChIKeyAXUKZMFXDVPROK-XNTDXEJSSA-N
MW356.46 g/mol
LogP4.94
Rot. Bonds8

About [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 173096976) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
PubChem CID173096976
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCC)cc2)CC1
InChIInChI=1S/C22H28O4/c1-3-5-17-6-11-19(12-7-17)22(24)26-20-13-8-18(9-14-20)10-15-21(23)25-16-4-2/h3,8-10,13-15,17,19H,1,4-7,11-12,16H2,2H3/b15-10+
InChIKeyAXUKZMFXDVPROK-XNTDXEJSSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (CID 173096976) is [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is C=CCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCC)cc2)CC1.
What is the InChIKey of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is AXUKZMFXDVPROK-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-5-17-6-11-19(12-7-17)22(24)26-20-13-8-18(9-14-20)10-15-21(23)25-16-4-2/h3,8-10,13-15,17,19H,1,4-7,11-12,16H2,2H3/b15-10+.
What are the key properties of [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 173096976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).