(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

C21H28O2 — CID 58341765

IUPAC(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccccc2CCCCC12CCCC2
InChIInChI=1S/C21H28O2/c1-16(2)19(22)23-20(3)18-12-5-4-10-17(18)11-6-7-13-21(20)14-8-9-15-21/h4-5,10,12H,1,6-9,11,13-15H2,2-3H3
InChIKeyVIBJDIKJCHDPGD-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.31
Rot. Bonds2

About (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate

(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (PubChem CID 58341765) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
PubChem CID58341765
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccccc2CCCCC12CCCC2
InChIInChI=1S/C21H28O2/c1-16(2)19(22)23-20(3)18-12-5-4-10-17(18)11-6-7-13-21(20)14-8-9-15-21/h4-5,10,12H,1,6-9,11,13-15H2,2-3H3
InChIKeyVIBJDIKJCHDPGD-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-prop-2-ynyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl) 2-methylprop-2-enoate
CID 58341803
(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-yl) 2-methylpropanoate
CID 90246880
ethane;fluoromethane;methane;methoxymethane;methyl acetate;(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclobutane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclohexane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclopentane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3H-indene-2,1'-cyclobutane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3H-indene-2,1'-cyclohexane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3H-indene-2,1'-cyclopentane]-1-yl) 2-methylprop-2-enoate;(1-methylspiro[3H-indene-2,1'-cyclopropane]-1-yl) 2-methylprop-2-enoate;nitromethane;pentakis((1,3,3-trimethyl-2H-inden-1-yl) 2-methylprop-2-enoate)
CID 159906239
(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
CID 89397792
(7-fluoro-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475205
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
(6-fluoro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475138
spiro[7,8,9,10-tetrahydro-5H-benzo[8]annulene-6,1'-cyclobutane]-5-yl 2-methylprop-2-enoate
CID 58341767
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475140
(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475201
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149

Frequently Asked Questions

What is the IUPAC name of (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate (CID 58341765) is (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)c2ccccc2CCCCC12CCCC2.
What is the InChIKey of (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
The InChIKey is VIBJDIKJCHDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-16(2)19(22)23-20(3)18-12-5-4-10-17(18)11-6-7-13-21(20)14-8-9-15-21/h4-5,10,12H,1,6-9,11,13-15H2,2-3H3.
What are the key properties of (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate?
(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58341765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).