but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate

C50H66N2O9 — CID 54094816

IUPACbut-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(C)=O.C=CCOOCCCc1ccc(-c2ccc(OCCCCCCOC(=O)C=C)cc2)nc1.OCCCCCCOc1ccc(-c2ccc(CCCO)cn2)cc1
InChIInChI=1S/C26H33NO5.C20H27NO3.C4H6O/c1-3-17-31-32-20-9-10-22-11-16-25(27-21-22)23-12-14-24(15-13-23)29-18-7-5-6-8-19-30-26(28)4-2;22-13-3-1-2-4-15-24-19-10-8-18(9-11-19)20-12-7-17(16-21-20)6-5-14-23;1-3-4(2)5/h3-4,11-16,21H,1-2,5-10,17-20H2;7-12,16,22-23H,1-6,13-15H2;3H,1H2,2H3
InChIKeyMWJMCZVLYKYRMQ-UHFFFAOYSA-N
MW839.08 g/mol
LogP9.85
Rot. Bonds29

About but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate

but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate (PubChem CID 54094816) has the molecular formula C50H66N2O9 and a molecular weight of 839.08 g/mol. Its IUPAC name is but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Namebut-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate
PubChem CID54094816
Molecular FormulaC50H66N2O9
Molecular Weight839.08 g/mol
Exact Mass838.48
IUPAC Namebut-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(C)=O.C=CCOOCCCc1ccc(-c2ccc(OCCCCCCOC(=O)C=C)cc2)nc1.OCCCCCCOc1ccc(-c2ccc(CCCO)cn2)cc1
InChIInChI=1S/C26H33NO5.C20H27NO3.C4H6O/c1-3-17-31-32-20-9-10-22-11-16-25(27-21-22)23-12-14-24(15-13-23)29-18-7-5-6-8-19-30-26(28)4-2;22-13-3-1-2-4-15-24-19-10-8-18(9-11-19)20-12-7-17(16-21-20)6-5-14-23;1-3-4(2)5/h3-4,11-16,21H,1-2,5-10,17-20H2;7-12,16,22-23H,1-6,13-15H2;3H,1H2,2H3
InChIKeyMWJMCZVLYKYRMQ-UHFFFAOYSA-N
XLogP9.85
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate (CID 54094816) is but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate is C=CC(C)=O.C=CCOOCCCc1ccc(-c2ccc(OCCCCCCOC(=O)C=C)cc2)nc1.OCCCCCCOc1ccc(-c2ccc(CCCO)cn2)cc1.
What is the InChIKey of but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is MWJMCZVLYKYRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5.C20H27NO3.C4H6O/c1-3-17-31-32-20-9-10-22-11-16-25(27-21-22)23-12-14-24(15-13-23)29-18-7-5-6-8-19-30-26(28)4-2;22-13-3-1-2-4-15-24-19-10-8-18(9-11-19)20-12-7-17(16-21-20)6-5-14-23;1-3-4(2)5/h3-4,11-16,21H,1-2,5-10,17-20H2;7-12,16,22-23H,1-6,13-15H2;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate?
but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 839.08 g/mol, XLogP of 9.85, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;6-[4-[5-(3-hydroxypropyl)-2-pyridinyl]phenoxy]hexan-1-ol;6-[4-[5-(3-prop-2-enylperoxypropyl)-2-pyridinyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 54094816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).