3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol

C26H32O4 — CID 153326325

IUPAC3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol
SMILESCC(C)=CCCc1ccc2c(OCCCO)c3ccccc3c(OCCCO)c2c1
InChIInChI=1S/C26H32O4/c1-19(2)8-5-9-20-12-13-23-24(18-20)26(30-17-7-15-28)22-11-4-3-10-21(22)25(23)29-16-6-14-27/h3-4,8,10-13,18,27-28H,5-7,9,14-17H2,1-2H3
InChIKeyMOJPQXJVRZJPQN-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.41
Rot. Bonds11

About 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol

3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol (PubChem CID 153326325) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol
PubChem CID153326325
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol
SMILESCC(C)=CCCc1ccc2c(OCCCO)c3ccccc3c(OCCCO)c2c1
InChIInChI=1S/C26H32O4/c1-19(2)8-5-9-20-12-13-23-24(18-20)26(30-17-7-15-28)22-11-4-3-10-21(22)25(23)29-16-6-14-27/h3-4,8,10-13,18,27-28H,5-7,9,14-17H2,1-2H3
InChIKeyMOJPQXJVRZJPQN-UHFFFAOYSA-N
XLogP5.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol?
The IUPAC name of 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol (CID 153326325) is 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol?
The canonical SMILES for 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol is CC(C)=CCCc1ccc2c(OCCCO)c3ccccc3c(OCCCO)c2c1.
What is the InChIKey of 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol?
The InChIKey is MOJPQXJVRZJPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-19(2)8-5-9-20-12-13-23-24(18-20)26(30-17-7-15-28)22-11-4-3-10-21(22)25(23)29-16-6-14-27/h3-4,8,10-13,18,27-28H,5-7,9,14-17H2,1-2H3.
What are the key properties of 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol?
3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol has a molecular weight of 408.54 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol is sourced from PubChem (CID 153326325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).