4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate

C27H28O4 — CID 129228623

IUPAC4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C=CC3
InChIInChI=1S/C27H28O4/c1-18(2)26(28)30-15-6-5-8-20-11-14-25-21(16-20)12-13-22-17-23(9-7-10-24(22)25)31-27(29)19(3)4/h7,9,11-14,16-17H,1,3,5-6,8,10,15H2,2,4H3
InChIKeyOQJPHAOUYRPTEI-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.85
Rot. Bonds8

About 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate

4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate (PubChem CID 129228623) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
PubChem CID129228623
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C=CC3
InChIInChI=1S/C27H28O4/c1-18(2)26(28)30-15-6-5-8-20-11-14-25-21(16-20)12-13-22-17-23(9-7-10-24(22)25)31-27(29)19(3)4/h7,9,11-14,16-17H,1,3,5-6,8,10,15H2,2,4H3
InChIKeyOQJPHAOUYRPTEI-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
CID 66829102
4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
CID 130254973
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate (CID 129228623) is 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C=CC3.
What is the InChIKey of 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate?
The InChIKey is OQJPHAOUYRPTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-18(2)26(28)30-15-6-5-8-20-11-14-25-21(16-20)12-13-22-17-23(9-7-10-24(22)25)31-27(29)19(3)4/h7,9,11-14,16-17H,1,3,5-6,8,10,15H2,2,4H3.
What are the key properties of 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate?
4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 129228623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).