(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H24O4 — CID 18406287

IUPAC(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC=C(C)C1CCC(COC(=O)/C=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+
InChIKeySSVXLIRLGPMWSL-UXBLZVDNSA-N
MW316.40 g/mol
LogP4.04
Rot. Bonds5

About (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 18406287) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID18406287
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC=C(C)C1CCC(COC(=O)/C=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+
InChIKeySSVXLIRLGPMWSL-UXBLZVDNSA-N
XLogP4.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 18406287) is (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C=C(C)C1CCC(COC(=O)/C=C/c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is SSVXLIRLGPMWSL-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+.
What are the key properties of (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 18406287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).