1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione

C21H32O2 — CID 91041768

IUPAC1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione
SMILESC=C(CCCCCC)C(=O)C(=O)C1=CC2CCCCC2CCC1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-10-16(2)20(22)21(23)19-14-9-13-17-11-7-8-12-18(17)15-19/h15,17-18H,2-14H2,1H3
InChIKeyKVBKOLNAMCHFSI-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.57
Rot. Bonds8

About 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione

1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione (PubChem CID 91041768) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione.

Molecular Properties

Compound Name1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione
PubChem CID91041768
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione
SMILESC=C(CCCCCC)C(=O)C(=O)C1=CC2CCCCC2CCC1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-10-16(2)20(22)21(23)19-14-9-13-17-11-7-8-12-18(17)15-19/h15,17-18H,2-14H2,1H3
InChIKeyKVBKOLNAMCHFSI-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione?
The IUPAC name of 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione (CID 91041768) is 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione.
What is the SMILES notation for 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione?
The canonical SMILES for 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione is C=C(CCCCCC)C(=O)C(=O)C1=CC2CCCCC2CCC1.
What is the InChIKey of 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione?
The InChIKey is KVBKOLNAMCHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-4-5-6-10-16(2)20(22)21(23)19-14-9-13-17-11-7-8-12-18(17)15-19/h15,17-18H,2-14H2,1H3.
What are the key properties of 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione?
1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione has a molecular weight of 316.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione is sourced from PubChem (CID 91041768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).