1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol

C23H36O5 — CID 176915686

IUPAC1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol
SMILESCOC1(OC)C=CC(CCCCC(O)CCC2=CCC(OC)(OC)C=C2)=CC1
InChIInChI=1S/C23H36O5/c1-25-22(26-2)15-11-19(12-16-22)7-5-6-8-21(24)10-9-20-13-17-23(27-3,28-4)18-14-20/h11-15,17,21,24H,5-10,16,18H2,1-4H3
InChIKeyDTVGVZAHOLTTIW-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.44
Rot. Bonds12

About 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol

1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol (PubChem CID 176915686) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol.

Molecular Properties

Compound Name1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol
PubChem CID176915686
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol
SMILESCOC1(OC)C=CC(CCCCC(O)CCC2=CCC(OC)(OC)C=C2)=CC1
InChIInChI=1S/C23H36O5/c1-25-22(26-2)15-11-19(12-16-22)7-5-6-8-21(24)10-9-20-13-17-23(27-3,28-4)18-14-20/h11-15,17,21,24H,5-10,16,18H2,1-4H3
InChIKeyDTVGVZAHOLTTIW-UHFFFAOYSA-N
XLogP4.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol?
The IUPAC name of 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol (CID 176915686) is 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol.
What is the SMILES notation for 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol?
The canonical SMILES for 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol is COC1(OC)C=CC(CCCCC(O)CCC2=CCC(OC)(OC)C=C2)=CC1.
What is the InChIKey of 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol?
The InChIKey is DTVGVZAHOLTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-25-22(26-2)15-11-19(12-16-22)7-5-6-8-21(24)10-9-20-13-17-23(27-3,28-4)18-14-20/h11-15,17,21,24H,5-10,16,18H2,1-4H3.
What are the key properties of 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol?
1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol has a molecular weight of 392.54 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4,4-dimethoxycyclohexa-1,5-dien-1-yl)heptan-3-ol is sourced from PubChem (CID 176915686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).