2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

C21H32O5 — CID 123576277

IUPAC2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCOc1c(O)c(C)c(/C=C/CCCCCCCC2(O)CC2)c(O)c1OC
InChIInChI=1S/C21H32O5/c1-15-16(18(23)20(26-3)19(25-2)17(15)22)11-9-7-5-4-6-8-10-12-21(24)13-14-21/h9,11,22-24H,4-8,10,12-14H2,1-3H3/b11-9+
InChIKeyPALPGOIMCDDUTH-PKNBQFBNSA-N
MW364.48 g/mol
LogP4.69
Rot. Bonds11

About 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (PubChem CID 123576277) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
PubChem CID123576277
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
SMILESCOc1c(O)c(C)c(/C=C/CCCCCCCC2(O)CC2)c(O)c1OC
InChIInChI=1S/C21H32O5/c1-15-16(18(23)20(26-3)19(25-2)17(15)22)11-9-7-5-4-6-8-10-12-21(24)13-14-21/h9,11,22-24H,4-8,10,12-14H2,1-3H3/b11-9+
InChIKeyPALPGOIMCDDUTH-PKNBQFBNSA-N
XLogP4.69
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol (CID 123576277) is 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is COc1c(O)c(C)c(/C=C/CCCCCCCC2(O)CC2)c(O)c1OC.
What is the InChIKey of 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
The InChIKey is PALPGOIMCDDUTH-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H32O5/c1-15-16(18(23)20(26-3)19(25-2)17(15)22)11-9-7-5-4-6-8-10-12-21(24)13-14-21/h9,11,22-24H,4-8,10,12-14H2,1-3H3/b11-9+.
What are the key properties of 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol?
2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol has a molecular weight of 364.48 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-9-(1-hydroxycyclopropyl)non-1-enyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol is sourced from PubChem (CID 123576277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).