7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate

C29H46O5 — CID 68574642

IUPAC7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC1=C(CCCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C29H46O5/c1-22(2)27(31)33-18-14-10-7-8-12-16-24-20-29(5,6)21-26(30)25(24)17-13-9-11-15-19-34-28(32)23(3)4/h1,3,7-21H2,2,4-6H3
InChIKeyQEKLBQVYNMZGOK-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.20
Rot. Bonds17

About 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate

7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate (PubChem CID 68574642) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate
PubChem CID68574642
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC1=C(CCCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C29H46O5/c1-22(2)27(31)33-18-14-10-7-8-12-16-24-20-29(5,6)21-26(30)25(24)17-13-9-11-15-19-34-28(32)23(3)4/h1,3,7-21H2,2,4-6H3
InChIKeyQEKLBQVYNMZGOK-UHFFFAOYSA-N
XLogP7.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate?
The IUPAC name of 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate (CID 68574642) is 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate?
The canonical SMILES for 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC1=C(CCCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1.
What is the InChIKey of 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate?
The InChIKey is QEKLBQVYNMZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O5/c1-22(2)27(31)33-18-14-10-7-8-12-16-24-20-29(5,6)21-26(30)25(24)17-13-9-11-15-19-34-28(32)23(3)4/h1,3,7-21H2,2,4-6H3.
What are the key properties of 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate?
7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate has a molecular weight of 474.68 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,5-dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate is sourced from PubChem (CID 68574642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).