octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C17H24O4 — CID 24745677

IUPACoctan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCC(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H24O4/c1-3-4-5-6-7-13(2)21-17(20)11-9-14-8-10-15(18)16(19)12-14/h8-13,18-19H,3-7H2,1-2H3/b11-9+
InChIKeyYMTLMBDYYVYUMW-PKNBQFBNSA-N
MW292.38 g/mol
LogP4.01
Rot. Bonds8

About octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 24745677) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID24745677
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameoctan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCC(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H24O4/c1-3-4-5-6-7-13(2)21-17(20)11-9-14-8-10-15(18)16(19)12-14/h8-13,18-19H,3-7H2,1-2H3/b11-9+
InChIKeyYMTLMBDYYVYUMW-PKNBQFBNSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 24745677) is octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCC(C)OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is YMTLMBDYYVYUMW-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-4-5-6-7-13(2)21-17(20)11-9-14-8-10-15(18)16(19)12-14/h8-13,18-19H,3-7H2,1-2H3/b11-9+.
What are the key properties of octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 24745677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).