7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione

C23H22O2 — CID 130295784

IUPAC7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione
SMILESCC(=O)CCC(=O)CCC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H22O2/c1-17(24)10-14-22(25)15-13-21-16-20-8-3-2-6-18(20)11-12-19-7-4-5-9-23(19)21/h2-9,21H,10,13-16H2,1H3
InChIKeyHJLGAUYFLPIARN-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.44
Rot. Bonds6

About 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione

7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione (PubChem CID 130295784) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione.

Molecular Properties

Compound Name7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione
PubChem CID130295784
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione
SMILESCC(=O)CCC(=O)CCC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H22O2/c1-17(24)10-14-22(25)15-13-21-16-20-8-3-2-6-18(20)11-12-19-7-4-5-9-23(19)21/h2-9,21H,10,13-16H2,1H3
InChIKeyHJLGAUYFLPIARN-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-amine
CID 42614042
2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxy)acetamide
CID 121324023
CID 174038123
CID 174038123
(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
CID 134386794
(1R)-1-(3-oxobutyl)-3,4-dihydro-1H-naphthalen-2-one
CID 150600443
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422

Frequently Asked Questions

What is the IUPAC name of 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione?
The IUPAC name of 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione (CID 130295784) is 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione.
What is the SMILES notation for 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione?
The canonical SMILES for 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione is CC(=O)CCC(=O)CCC1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione?
The InChIKey is HJLGAUYFLPIARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-17(24)10-14-22(25)15-13-21-16-20-8-3-2-6-18(20)11-12-19-7-4-5-9-23(19)21/h2-9,21H,10,13-16H2,1H3.
What are the key properties of 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione?
7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione has a molecular weight of 330.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione is sourced from PubChem (CID 130295784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).