7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C18H26O4 — CID 130440796

IUPAC7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-14(2)7-5-3-4-6-12-22-18(21)11-9-15-8-10-16(19)17(20)13-15/h8-11,13-14,19-20H,3-7,12H2,1-2H3/b11-9+
InChIKeyJEDAPOFHRJOUEG-PKNBQFBNSA-N
MW306.40 g/mol
LogP4.26
Rot. Bonds9

About 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 130440796) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID130440796
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-14(2)7-5-3-4-6-12-22-18(21)11-9-15-8-10-16(19)17(20)13-15/h8-11,13-14,19-20H,3-7,12H2,1-2H3/b11-9+
InChIKeyJEDAPOFHRJOUEG-PKNBQFBNSA-N
XLogP4.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.26
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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Related Compounds

7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 130440796) is 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(C)CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is JEDAPOFHRJOUEG-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H26O4/c1-14(2)7-5-3-4-6-12-22-18(21)11-9-15-8-10-16(19)17(20)13-15/h8-11,13-14,19-20H,3-7,12H2,1-2H3/b11-9+.
What are the key properties of 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 130440796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).