6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione

C34H52O4S — CID 152550705

IUPAC6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCCCCCCCSC(CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C34H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-39-31(23-20-26(2)3)27-25-30(37-4)32-28(35)21-22-29(36)33(32)34(27)38-5/h20-22,25,31H,6-19,23-24H2,1-5H3
InChIKeyYNKUDCOCOBHQON-UHFFFAOYSA-N
MW556.85 g/mol
LogP10.25
Rot. Bonds21

About 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione

6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 152550705) has the molecular formula C34H52O4S and a molecular weight of 556.85 g/mol. Its IUPAC name is 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID152550705
Molecular FormulaC34H52O4S
Molecular Weight556.85 g/mol
Exact Mass556.36
IUPAC Name6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCCCCCCCSC(CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C34H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-39-31(23-20-26(2)3)27-25-30(37-4)32-28(35)21-22-29(36)33(32)34(27)38-5/h20-22,25,31H,6-19,23-24H2,1-5H3
InChIKeyYNKUDCOCOBHQON-UHFFFAOYSA-N
XLogP10.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.85
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 152550705) is 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione is CCCCCCCCCCCCCCCCSC(CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is YNKUDCOCOBHQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-39-31(23-20-26(2)3)27-25-30(37-4)32-28(35)21-22-29(36)33(32)34(27)38-5/h20-22,25,31H,6-19,23-24H2,1-5H3.
What are the key properties of 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione?
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 556.85 g/mol, XLogP of 10.25, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 152550705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).