2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate

C37H54O5 — CID 10483308

IUPAC2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIInChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12-
InChIKeyUKWHJYIGJNETGA-SEYXRHQNSA-N
MW578.83 g/mol
LogP9.55
Rot. Bonds18

About 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate

2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate (PubChem CID 10483308) has the molecular formula C37H54O5 and a molecular weight of 578.83 g/mol. Its IUPAC name is 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate
PubChem CID10483308
Molecular FormulaC37H54O5
Molecular Weight578.83 g/mol
Exact Mass578.40
IUPAC Name2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIInChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12-
InChIKeyUKWHJYIGJNETGA-SEYXRHQNSA-N
XLogP9.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate (CID 10483308) is 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C.
What is the InChIKey of 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate?
The InChIKey is UKWHJYIGJNETGA-SEYXRHQNSA-N. The full InChI is InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12-.
What are the key properties of 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate?
2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate has a molecular weight of 578.83 g/mol, XLogP of 9.55, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate is sourced from PubChem (CID 10483308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).