nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C18H26O4 — CID 75576335

IUPACnonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3
InChIKeyDEXGFPWDAXJBTA-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.40
Rot. Bonds9

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

nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 75576335) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namenonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID75576335
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namenonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3
InChIKeyDEXGFPWDAXJBTA-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
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
1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
CID 54237257
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 75576335) is nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is DEXGFPWDAXJBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3.
What are the key properties of nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75576335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).