4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol

C12H20O3 — CID 90944342

IUPAC4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol
SMILESCOC1=CCC(CCCCO)C=C1OC
InChIInChI=1S/C12H20O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyZNDHNEJGNUABFW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.23
Rot. Bonds6

About 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol

4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol (PubChem CID 90944342) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol.

Molecular Properties

Compound Name4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol
PubChem CID90944342
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol
SMILESCOC1=CCC(CCCCO)C=C1OC
InChIInChI=1S/C12H20O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyZNDHNEJGNUABFW-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol?
The IUPAC name of 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol (CID 90944342) is 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol.
What is the SMILES notation for 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol?
The canonical SMILES for 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol is COC1=CCC(CCCCO)C=C1OC.
What is the InChIKey of 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol?
The InChIKey is ZNDHNEJGNUABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol?
4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol has a molecular weight of 212.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol is sourced from PubChem (CID 90944342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).