1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane

C26H32O3 — CID 90769147

IUPAC1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane
SMILESCC(O)CC(=O)c1c2ccccc2cc2ccccc12.COC1CCCCC1C
InChIInChI=1S/C18H16O2.C8H16O/c1-12(19)10-17(20)18-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18;1-7-5-3-4-6-8(7)9-2/h2-9,11-12,19H,10H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyVHPRKUYOZSZXKR-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.16
Rot. Bonds4

About 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane

1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane (PubChem CID 90769147) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane.

Molecular Properties

Compound Name1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane
PubChem CID90769147
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane
SMILESCC(O)CC(=O)c1c2ccccc2cc2ccccc12.COC1CCCCC1C
InChIInChI=1S/C18H16O2.C8H16O/c1-12(19)10-17(20)18-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18;1-7-5-3-4-6-8(7)9-2/h2-9,11-12,19H,10H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyVHPRKUYOZSZXKR-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane?
The IUPAC name of 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane (CID 90769147) is 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane.
What is the SMILES notation for 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane?
The canonical SMILES for 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane is CC(O)CC(=O)c1c2ccccc2cc2ccccc12.COC1CCCCC1C.
What is the InChIKey of 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane?
The InChIKey is VHPRKUYOZSZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2.C8H16O/c1-12(19)10-17(20)18-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18;1-7-5-3-4-6-8(7)9-2/h2-9,11-12,19H,10H2,1H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane?
1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane has a molecular weight of 392.54 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-3-hydroxybutan-1-one;1-methoxy-2-methylcyclohexane is sourced from PubChem (CID 90769147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).