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

C18H26O4 — CID 130440795

IUPAC2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCC(C)COC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-14(2)13-22-18(21)11-9-15-8-10-16(19)17(20)12-15/h8-12,14,19-20H,3-7,13H2,1-2H3/b11-9+
InChIKeyBFGLVQNODNQPBE-PKNBQFBNSA-N
MW306.40 g/mol
LogP4.26
Rot. Bonds9

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

2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 130440795) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID130440795
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCC(C)COC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-14(2)13-22-18(21)11-9-15-8-10-16(19)17(20)12-15/h8-12,14,19-20H,3-7,13H2,1-2H3/b11-9+
InChIKeyBFGLVQNODNQPBE-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

pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
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
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
CID 54237257
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767

Frequently Asked Questions

What is the IUPAC name of 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 130440795) is 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCC(C)COC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is BFGLVQNODNQPBE-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-14(2)13-22-18(21)11-9-15-8-10-16(19)17(20)12-15/h8-12,14,19-20H,3-7,13H2,1-2H3/b11-9+.
What are the key properties of 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-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 2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 130440795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).