2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione

C21H26O5 — CID 69229304

IUPAC2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCC(C[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C)CC
InChIInChI=1S/C21H26O5/c1-4-6-7-13(12(3)5-2)10-17(24)14-11-18(25)19-15(22)8-9-16(23)20(19)21(14)26/h8-9,11,17,22-24H,4-7,10H2,1-3H3/t17-/m1/s1
InChIKeyYMEVAUQUIREIFX-QGZVFWFLSA-N
MW358.43 g/mol
LogP4.07
Rot. Bonds7

About 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione

2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 69229304) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID69229304
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCC(C[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C)CC
InChIInChI=1S/C21H26O5/c1-4-6-7-13(12(3)5-2)10-17(24)14-11-18(25)19-15(22)8-9-16(23)20(19)21(14)26/h8-9,11,17,22-24H,4-7,10H2,1-3H3/t17-/m1/s1
InChIKeyYMEVAUQUIREIFX-QGZVFWFLSA-N
XLogP4.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione (CID 69229304) is 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione is CCCCC(C[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)=C(C)CC.
What is the InChIKey of 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is YMEVAUQUIREIFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-6-7-13(12(3)5-2)10-17(24)14-11-18(25)19-15(22)8-9-16(23)20(19)21(14)26/h8-9,11,17,22-24H,4-7,10H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione?
2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 358.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-butan-2-ylidene-1-hydroxyheptyl]-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 69229304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).