(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate

C27H36O4 — CID 139629478

IUPAC(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
SMILESCCCCCCCCCCCC=CC1=C(OC(=O)CCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-20-23-25(29)21-18-15-16-19-22(21)26(30)27(23)31-24(28)17-4-2/h14-16,18-20H,3-13,17H2,1-2H3
InChIKeyZTYMPIPWUXISGL-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.14
Rot. Bonds14

About (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate

(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate (PubChem CID 139629478) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate.

Molecular Properties

Compound Name(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
PubChem CID139629478
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
SMILESCCCCCCCCCCCC=CC1=C(OC(=O)CCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-20-23-25(29)21-18-15-16-19-22(21)26(30)27(23)31-24(28)17-4-2/h14-16,18-20H,3-13,17H2,1-2H3
InChIKeyZTYMPIPWUXISGL-UHFFFAOYSA-N
XLogP7.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-ethyl-2-non-2-enylquinolin-4-yl) butanoate
CID 54268259
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
phenyl heptadec-3-enoate
CID 54292851
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
phenyl butanoate;bis(2-sulfanyldecanoic acid)
CID 174299945

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate?
The IUPAC name of (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate (CID 139629478) is (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate.
What is the SMILES notation for (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate?
The canonical SMILES for (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate is CCCCCCCCCCCC=CC1=C(OC(=O)CCC)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate?
The InChIKey is ZTYMPIPWUXISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-20-23-25(29)21-18-15-16-19-22(21)26(30)27(23)31-24(28)17-4-2/h14-16,18-20H,3-13,17H2,1-2H3.
What are the key properties of (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate?
(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate has a molecular weight of 424.58 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate is sourced from PubChem (CID 139629478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).