7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one

C32H38O — CID 142894079

IUPAC7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one
SMILESCCC(CCCCC(=O)C=C1CCC2(CC1)Cc1ccccc12)C1=CCCc2ccccc21
InChIInChI=1S/C32H38O/c1-2-25(29-16-9-13-26-11-4-7-15-30(26)29)10-3-6-14-28(33)22-24-18-20-32(21-19-24)23-27-12-5-8-17-31(27)32/h4-5,7-8,11-12,15-17,22,25H,2-3,6,9-10,13-14,18-21,23H2,1H3/b24-22-
InChIKeyBNENKRHMMUPKCU-GYHWCHFESA-N
MW438.66 g/mol
LogP8.17
Rot. Bonds8

About 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one

7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one (PubChem CID 142894079) has the molecular formula C32H38O and a molecular weight of 438.66 g/mol. Its IUPAC name is 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one.

Molecular Properties

Compound Name7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one
PubChem CID142894079
Molecular FormulaC32H38O
Molecular Weight438.66 g/mol
Exact Mass438.29
IUPAC Name7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one
SMILESCCC(CCCCC(=O)C=C1CCC2(CC1)Cc1ccccc12)C1=CCCc2ccccc21
InChIInChI=1S/C32H38O/c1-2-25(29-16-9-13-26-11-4-7-15-30(26)29)10-3-6-14-28(33)22-24-18-20-32(21-19-24)23-27-12-5-8-17-31(27)32/h4-5,7-8,11-12,15-17,22,25H,2-3,6,9-10,13-14,18-21,23H2,1H3/b24-22-
InChIKeyBNENKRHMMUPKCU-GYHWCHFESA-N
XLogP8.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one?
The IUPAC name of 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one (CID 142894079) is 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one.
What is the SMILES notation for 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one?
The canonical SMILES for 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one is CCC(CCCCC(=O)C=C1CCC2(CC1)Cc1ccccc12)C1=CCCc2ccccc21.
What is the InChIKey of 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one?
The InChIKey is BNENKRHMMUPKCU-GYHWCHFESA-N. The full InChI is InChI=1S/C32H38O/c1-2-25(29-16-9-13-26-11-4-7-15-30(26)29)10-3-6-14-28(33)22-24-18-20-32(21-19-24)23-27-12-5-8-17-31(27)32/h4-5,7-8,11-12,15-17,22,25H,2-3,6,9-10,13-14,18-21,23H2,1H3/b24-22-.
What are the key properties of 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one?
7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one has a molecular weight of 438.66 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydronaphthalen-1-yl)-1-spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-cyclohexane]-1'-ylidenenonan-2-one is sourced from PubChem (CID 142894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).