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

C24H38O4 — CID 145371433

IUPACpentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)28-24(27)18-16-21-15-17-22(25)23(26)19-21/h15-20,25-26H,3-14H2,1-2H3
InChIKeyMSKJYSLYNJLEIH-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.74
Rot. Bonds15

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

pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 145371433) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID145371433
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namepentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)28-24(27)18-16-21-15-17-22(25)23(26)19-21/h15-20,25-26H,3-14H2,1-2H3
InChIKeyMSKJYSLYNJLEIH-UHFFFAOYSA-N
XLogP6.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.74
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

nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
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 pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 145371433) is pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CCCCCCCCCCCCCC(C)OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is MSKJYSLYNJLEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)28-24(27)18-16-21-15-17-22(25)23(26)19-21/h15-20,25-26H,3-14H2,1-2H3.
What are the key properties of pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 390.56 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 145371433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).