6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate

C33H42O5 — CID 59728429

IUPAC6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)c2ccc(CC3C(=O)C(C(C)C)CCC3C)cc2)cc1
InChIInChI=1S/C33H42O5/c1-5-31(34)38-21-9-7-6-8-20-37-28-17-15-27(16-18-28)32(35)26-13-11-25(12-14-26)22-30-24(4)10-19-29(23(2)3)33(30)36/h5,11-18,23-24,29-30H,1,6-10,19-22H2,2-4H3
InChIKeyBPBNXXYBLASPAH-UHFFFAOYSA-N
MW518.69 g/mol
LogP7.02
Rot. Bonds14

About 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate

6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59728429) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate
PubChem CID59728429
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)c2ccc(CC3C(=O)C(C(C)C)CCC3C)cc2)cc1
InChIInChI=1S/C33H42O5/c1-5-31(34)38-21-9-7-6-8-20-37-28-17-15-27(16-18-28)32(35)26-13-11-25(12-14-26)22-30-24(4)10-19-29(23(2)3)33(30)36/h5,11-18,23-24,29-30H,1,6-10,19-22H2,2-4H3
InChIKeyBPBNXXYBLASPAH-UHFFFAOYSA-N
XLogP7.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.02
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'}

Analyze 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 91142429
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59084138
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;4-(4-acetylphenoxy)butyl prop-2-enoate;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90954978
6-[4-[[4-[[4-(6-hydroxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexan-1-ol;6-[4-[[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 91409634
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate (CID 59728429) is 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)c2ccc(CC3C(=O)C(C(C)C)CCC3C)cc2)cc1.
What is the InChIKey of 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is BPBNXXYBLASPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-5-31(34)38-21-9-7-6-8-20-37-28-17-15-27(16-18-28)32(35)26-13-11-25(12-14-26)22-30-24(4)10-19-29(23(2)3)33(30)36/h5,11-18,23-24,29-30H,1,6-10,19-22H2,2-4H3.
What are the key properties of 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate?
6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 518.69 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl]benzoyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59728429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).