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

C27H42O5 — CID 68574331

IUPAC6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC1=C(CCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C27H42O5/c1-20(2)25(29)31-16-12-8-7-10-14-22-18-27(5,6)19-24(28)23(22)15-11-9-13-17-32-26(30)21(3)4/h1,3,7-19H2,2,4-6H3
InChIKeyURAYRVRFHOWIAV-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.42
Rot. Bonds15

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

6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate (PubChem CID 68574331) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate
PubChem CID68574331
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC1=C(CCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1
InChIInChI=1S/C27H42O5/c1-20(2)25(29)31-16-12-8-7-10-14-22-18-27(5,6)19-24(28)23(22)15-11-9-13-17-32-26(30)21(3)4/h1,3,7-19H2,2,4-6H3
InChIKeyURAYRVRFHOWIAV-UHFFFAOYSA-N
XLogP6.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.42
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 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate (CID 68574331) is 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCC1=C(CCCCCOC(=O)C(=C)C)C(=O)CC(C)(C)C1.
What is the InChIKey of 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate?
The InChIKey is URAYRVRFHOWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-20(2)25(29)31-16-12-8-7-10-14-22-18-27(5,6)19-24(28)23(22)15-11-9-13-17-32-26(30)21(3)4/h1,3,7-19H2,2,4-6H3.
What are the key properties of 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate?
6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate has a molecular weight of 446.63 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,5-dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 68574331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).