3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid

C20H28O3 — CID 130292445

IUPAC3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid
SMILESC=C1CC(C(=O)O)CC2CC=C(C3CCCCCC3)CC2C1=O
InChIInChI=1S/C20H28O3/c1-13-10-17(20(22)23)11-16-9-8-15(12-18(16)19(13)21)14-6-4-2-3-5-7-14/h8,14,16-18H,1-7,9-12H2,(H,22,23)
InChIKeyDWDBNDZGQYYAKJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.53
Rot. Bonds2

About 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid

3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid (PubChem CID 130292445) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid
PubChem CID130292445
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid
SMILESC=C1CC(C(=O)O)CC2CC=C(C3CCCCCC3)CC2C1=O
InChIInChI=1S/C20H28O3/c1-13-10-17(20(22)23)11-16-9-8-15(12-18(16)19(13)21)14-6-4-2-3-5-7-14/h8,14,16-18H,1-7,9-12H2,(H,22,23)
InChIKeyDWDBNDZGQYYAKJ-UHFFFAOYSA-N
XLogP4.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid?
The IUPAC name of 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid (CID 130292445) is 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid is C=C1CC(C(=O)O)CC2CC=C(C3CCCCCC3)CC2C1=O.
What is the InChIKey of 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid?
The InChIKey is DWDBNDZGQYYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-10-17(20(22)23)11-16-9-8-15(12-18(16)19(13)21)14-6-4-2-3-5-7-14/h8,14,16-18H,1-7,9-12H2,(H,22,23).
What are the key properties of 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid?
3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-6-methylidene-5-oxo-4,4a,7,8,9,9a-hexahydro-1H-benzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 130292445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).