4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid

C17H20O5 — CID 131973799

IUPAC4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOc1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H20O5/c1-2-16(18)22-11-21-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17(19)20/h2,7-10,12,14H,1,3-6,11H2,(H,19,20)
InChIKeySLWJBHINCDRMOH-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.11
Rot. Bonds6

About 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid

4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 131973799) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
PubChem CID131973799
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)OCOc1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H20O5/c1-2-16(18)22-11-21-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17(19)20/h2,7-10,12,14H,1,3-6,11H2,(H,19,20)
InChIKeySLWJBHINCDRMOH-UHFFFAOYSA-N
XLogP3.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 131973726
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
CID 135188765
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid (CID 131973799) is 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid is C=CC(=O)OCOc1ccc(C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is SLWJBHINCDRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-2-16(18)22-11-21-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17(19)20/h2,7-10,12,14H,1,3-6,11H2,(H,19,20).
What are the key properties of 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid?
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 131973799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).