5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one

C31H48I2O — CID 57192249

IUPAC5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one
SMILESCCC(C(I)=C(C(=O)C(=C(I)C(CC)C1CCCCC1)C1CCC1)C1CCC1)C1CCCCC1
InChIInChI=1S/C31H48I2O/c1-3-25(21-13-7-5-8-14-21)29(32)27(23-17-11-18-23)31(34)28(24-19-12-20-24)30(33)26(4-2)22-15-9-6-10-16-22/h21-26H,3-20H2,1-2H3
InChIKeyQYSTVABZOSLWOY-UHFFFAOYSA-N
MW690.53 g/mol
LogP10.75
Rot. Bonds10

About 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one

5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one (PubChem CID 57192249) has the molecular formula C31H48I2O and a molecular weight of 690.53 g/mol. Its IUPAC name is 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one.

Molecular Properties

Compound Name5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one
PubChem CID57192249
Molecular FormulaC31H48I2O
Molecular Weight690.53 g/mol
Exact Mass690.18
IUPAC Name5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one
SMILESCCC(C(I)=C(C(=O)C(=C(I)C(CC)C1CCCCC1)C1CCC1)C1CCC1)C1CCCCC1
InChIInChI=1S/C31H48I2O/c1-3-25(21-13-7-5-8-14-21)29(32)27(23-17-11-18-23)31(34)28(24-19-12-20-24)30(33)26(4-2)22-15-9-6-10-16-22/h21-26H,3-20H2,1-2H3
InChIKeyQYSTVABZOSLWOY-UHFFFAOYSA-N
XLogP10.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one?
The IUPAC name of 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one (CID 57192249) is 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one.
What is the SMILES notation for 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one?
The canonical SMILES for 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one is CCC(C(I)=C(C(=O)C(=C(I)C(CC)C1CCCCC1)C1CCC1)C1CCC1)C1CCCCC1.
What is the InChIKey of 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one?
The InChIKey is QYSTVABZOSLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48I2O/c1-3-25(21-13-7-5-8-14-21)29(32)27(23-17-11-18-23)31(34)28(24-19-12-20-24)30(33)26(4-2)22-15-9-6-10-16-22/h21-26H,3-20H2,1-2H3.
What are the key properties of 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one?
5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one has a molecular weight of 690.53 g/mol, XLogP of 10.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(cyclobutyl)-3,9-dicyclohexyl-4,8-diiodoundeca-4,7-dien-6-one is sourced from PubChem (CID 57192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).