2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone

C28H36O8 — CID 162007679

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C15H20O6.C13H16O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h5-7H,1-3,8-11H2,4H3;1,3-4,7-8,15H,2,5-6,9-10H2
InChIKeyYTBAZDCQADSMKH-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.13
Rot. Bonds12

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone (PubChem CID 162007679) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
PubChem CID162007679
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.O=C(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C15H20O6.C13H16O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h5-7H,1-3,8-11H2,4H3;1,3-4,7-8,15H,2,5-6,9-10H2
InChIKeyYTBAZDCQADSMKH-UHFFFAOYSA-N
XLogP4.13
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone (CID 162007679) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.O=C(c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone?
The InChIKey is YTBAZDCQADSMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C13H16O2/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h5-7H,1-3,8-11H2,4H3;1,3-4,7-8,15H,2,5-6,9-10H2.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone has a molecular weight of 500.59 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone is sourced from PubChem (CID 162007679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).