1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate

C22H26O6 — CID 67709120

IUPAC1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate
SMILESCCCC=CC(=O)OC(CCCCC)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C22H26O6/c1-3-5-7-9-18(28-19(26)10-8-6-4-2)14-13-17(25)20-15(23)11-12-16(24)21(20)22(14)27/h8,10-13,18,23-24H,3-7,9H2,1-2H3
InChIKeyOSWUMSMZRKGIOG-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.25
Rot. Bonds9

About 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate

1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate (PubChem CID 67709120) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate.

Molecular Properties

Compound Name1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate
PubChem CID67709120
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate
SMILESCCCC=CC(=O)OC(CCCCC)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C22H26O6/c1-3-5-7-9-18(28-19(26)10-8-6-4-2)14-13-17(25)20-15(23)11-12-16(24)21(20)22(14)27/h8,10-13,18,23-24H,3-7,9H2,1-2H3
InChIKeyOSWUMSMZRKGIOG-UHFFFAOYSA-N
XLogP4.25
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] decanoate
CID 10094894
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-4-(5-chloro-2-methylphenyl)-4-oxobut-2-enoate
CID 155561750
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
1-(4-hydroxyphenyl)hexyl prop-2-enoate
CID 163283433
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate?
The IUPAC name of 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate (CID 67709120) is 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate.
What is the SMILES notation for 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate?
The canonical SMILES for 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate is CCCC=CC(=O)OC(CCCCC)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate?
The InChIKey is OSWUMSMZRKGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-5-7-9-18(28-19(26)10-8-6-4-2)14-13-17(25)20-15(23)11-12-16(24)21(20)22(14)27/h8,10-13,18,23-24H,3-7,9H2,1-2H3.
What are the key properties of 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate?
1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate has a molecular weight of 386.44 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)hexyl hex-2-enoate is sourced from PubChem (CID 67709120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).