[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate

C24H28O3 — CID 163407018

IUPAC[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(O)c3cc(C)ccc13)CCC(CCC=C(C)C)C2
InChIInChI=1S/C24H28O3/c1-5-22(25)27-24-19-11-9-16(4)13-20(19)23(26)18-12-10-17(14-21(18)24)8-6-7-15(2)3/h5,7,9,11,13,17,26H,1,6,8,10,12,14H2,2-4H3
InChIKeyLXYVRUWDRUVJLQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.80
Rot. Bonds5

About [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate

[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate (PubChem CID 163407018) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate.

Molecular Properties

Compound Name[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate
PubChem CID163407018
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(O)c3cc(C)ccc13)CCC(CCC=C(C)C)C2
InChIInChI=1S/C24H28O3/c1-5-22(25)27-24-19-11-9-16(4)13-20(19)23(26)18-12-10-17(14-21(18)24)8-6-7-15(2)3/h5,7,9,11,13,17,26H,1,6,8,10,12,14H2,2-4H3
InChIKeyLXYVRUWDRUVJLQ-UHFFFAOYSA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate?
The IUPAC name of [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate (CID 163407018) is [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate.
What is the SMILES notation for [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate?
The canonical SMILES for [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate is C=CC(=O)Oc1c2c(c(O)c3cc(C)ccc13)CCC(CCC=C(C)C)C2.
What is the InChIKey of [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate?
The InChIKey is LXYVRUWDRUVJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-5-22(25)27-24-19-11-9-16(4)13-20(19)23(26)18-12-10-17(14-21(18)24)8-6-7-15(2)3/h5,7,9,11,13,17,26H,1,6,8,10,12,14H2,2-4H3.
What are the key properties of [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate?
[10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate has a molecular weight of 364.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-hydroxy-6-methyl-2-(4-methylpent-3-enyl)-1,2,3,4-tetrahydroanthracen-9-yl] prop-2-enoate is sourced from PubChem (CID 163407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).