7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H28O4 — CID 145371426

IUPAC7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(C)CCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H28O4/c1-3-15(2)8-6-4-5-7-13-23-19(22)12-10-16-9-11-17(20)18(21)14-16/h9-12,14-15,20-21H,3-8,13H2,1-2H3
InChIKeyZBAAAHNEGJBKGA-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.65
Rot. Bonds10

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

7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 145371426) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID145371426
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(C)CCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H28O4/c1-3-15(2)8-6-4-5-7-13-23-19(22)12-10-16-9-11-17(20)18(21)14-16/h9-12,14-15,20-21H,3-8,13H2,1-2H3
InChIKeyZBAAAHNEGJBKGA-UHFFFAOYSA-N
XLogP4.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.65
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-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 85130638
[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863

Frequently Asked Questions

What is the IUPAC name of 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 145371426) is 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCC(C)CCCCCCOC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ZBAAAHNEGJBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-15(2)8-6-4-5-7-13-23-19(22)12-10-16-9-11-17(20)18(21)14-16/h9-12,14-15,20-21H,3-8,13H2,1-2H3.
What are the key properties of 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 145371426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).