2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione

C20H30O4 — CID 6443650

IUPAC2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C/C(CCC(CCCCC)C1=C(O)C(=O)C=CC1=O)OC
InChIInChI=1S/C20H30O4/c1-4-6-8-9-15(11-12-16(24-3)10-7-5-2)19-17(21)13-14-18(22)20(19)23/h7,10,13-16,23H,4-6,8-9,11-12H2,1-3H3/b10-7+
InChIKeyTYEYBRGUMMKRGI-JXMROGBWSA-N
MW334.46 g/mol
LogP4.46
Rot. Bonds11

About 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione

2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 6443650) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID6443650
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C/C(CCC(CCCCC)C1=C(O)C(=O)C=CC1=O)OC
InChIInChI=1S/C20H30O4/c1-4-6-8-9-15(11-12-16(24-3)10-7-5-2)19-17(21)13-14-18(22)20(19)23/h7,10,13-16,23H,4-6,8-9,11-12H2,1-3H3/b10-7+
InChIKeyTYEYBRGUMMKRGI-JXMROGBWSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione (CID 6443650) is 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione is CC/C=C/C(CCC(CCCCC)C1=C(O)C(=O)C=CC1=O)OC.
What is the InChIKey of 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TYEYBRGUMMKRGI-JXMROGBWSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-8-9-15(11-12-16(24-3)10-7-5-2)19-17(21)13-14-18(22)20(19)23/h7,10,13-16,23H,4-6,8-9,11-12H2,1-3H3/b10-7+.
What are the key properties of 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.46 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-9-methoxytridec-10-en-6-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6443650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).