5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate

C25H38O5 — CID 68574949

IUPAC5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC1=C(CCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C25H38O5/c1-18(2)23(27)29-14-10-7-8-12-20-16-25(5,6)17-22(26)21(20)13-9-11-15-30-24(28)19(3)4/h1,3,7-17H2,2,4-6H3
InChIKeyKFBSWFMMJFCQJC-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.64
Rot. Bonds13

About 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate

5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate (PubChem CID 68574949) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate
PubChem CID68574949
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC1=C(CCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C25H38O5/c1-18(2)23(27)29-14-10-7-8-12-20-16-25(5,6)17-22(26)21(20)13-9-11-15-30-24(28)19(3)4/h1,3,7-17H2,2,4-6H3
InChIKeyKFBSWFMMJFCQJC-UHFFFAOYSA-N
XLogP5.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.64
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 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate (CID 68574949) is 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC1=C(CCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1.
What is the InChIKey of 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate?
The InChIKey is KFBSWFMMJFCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-18(2)23(27)29-14-10-7-8-12-20-16-25(5,6)17-22(26)21(20)13-9-11-15-30-24(28)19(3)4/h1,3,7-17H2,2,4-6H3.
What are the key properties of 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate?
5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate has a molecular weight of 418.57 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,5-dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 68574949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).