3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one

C22H27NO — CID 167258977

IUPAC3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one
SMILESC=C(C)CCC(C(C)=O)N1Cc2cc(C3=CCCC3)ccc2C1=C
InChIInChI=1S/C22H27NO/c1-15(2)9-12-22(17(4)24)23-14-20-13-19(18-7-5-6-8-18)10-11-21(20)16(23)3/h7,10-11,13,22H,1,3,5-6,8-9,12,14H2,2,4H3
InChIKeyQLZYFLZQOYJPGR-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.35
Rot. Bonds6

About 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one

3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one (PubChem CID 167258977) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one.

Molecular Properties

Compound Name3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one
PubChem CID167258977
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one
SMILESC=C(C)CCC(C(C)=O)N1Cc2cc(C3=CCCC3)ccc2C1=C
InChIInChI=1S/C22H27NO/c1-15(2)9-12-22(17(4)24)23-14-20-13-19(18-7-5-6-8-18)10-11-21(20)16(23)3/h7,10-11,13,22H,1,3,5-6,8-9,12,14H2,2,4H3
InChIKeyQLZYFLZQOYJPGR-UHFFFAOYSA-N
XLogP5.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one?
The IUPAC name of 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one (CID 167258977) is 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one.
What is the SMILES notation for 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one?
The canonical SMILES for 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one is C=C(C)CCC(C(C)=O)N1Cc2cc(C3=CCCC3)ccc2C1=C.
What is the InChIKey of 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one?
The InChIKey is QLZYFLZQOYJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-15(2)9-12-22(17(4)24)23-14-20-13-19(18-7-5-6-8-18)10-11-21(20)16(23)3/h7,10-11,13,22H,1,3,5-6,8-9,12,14H2,2,4H3.
What are the key properties of 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one?
3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one has a molecular weight of 321.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopenten-1-yl)-3-methylidene-1H-isoindol-2-yl]-6-methylhept-6-en-2-one is sourced from PubChem (CID 167258977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).