(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene

C22H27I — CID 89170940

IUPAC(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene
SMILESCC/C=C(\C=C1/Cc2ccccc2C1(C)C)C1CC=C(I)CC1
InChIInChI=1S/C22H27I/c1-4-7-17(16-10-12-20(23)13-11-16)14-19-15-18-8-5-6-9-21(18)22(19,2)3/h5-9,12,14,16H,4,10-11,13,15H2,1-3H3/b17-7+,19-14+
InChIKeyVHKUYZSDTVNYLQ-BBXNZBFESA-N
MW418.36 g/mol
LogP6.90
Rot. Bonds3

About (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene

(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene (PubChem CID 89170940) has the molecular formula C22H27I and a molecular weight of 418.36 g/mol. Its IUPAC name is (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene.

Molecular Properties

Compound Name(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene
PubChem CID89170940
Molecular FormulaC22H27I
Molecular Weight418.36 g/mol
Exact Mass418.12
IUPAC Name(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene
SMILESCC/C=C(\C=C1/Cc2ccccc2C1(C)C)C1CC=C(I)CC1
InChIInChI=1S/C22H27I/c1-4-7-17(16-10-12-20(23)13-11-16)14-19-15-18-8-5-6-9-21(18)22(19,2)3/h5-9,12,14,16H,4,10-11,13,15H2,1-3H3/b17-7+,19-14+
InChIKeyVHKUYZSDTVNYLQ-BBXNZBFESA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene?
The IUPAC name of (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene (CID 89170940) is (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene.
What is the SMILES notation for (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene?
The canonical SMILES for (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene is CC/C=C(\C=C1/Cc2ccccc2C1(C)C)C1CC=C(I)CC1.
What is the InChIKey of (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene?
The InChIKey is VHKUYZSDTVNYLQ-BBXNZBFESA-N. The full InChI is InChI=1S/C22H27I/c1-4-7-17(16-10-12-20(23)13-11-16)14-19-15-18-8-5-6-9-21(18)22(19,2)3/h5-9,12,14,16H,4,10-11,13,15H2,1-3H3/b17-7+,19-14+.
What are the key properties of (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene?
(2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene has a molecular weight of 418.36 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-2-(4-iodocyclohex-3-en-1-yl)pent-2-enylidene]-3,3-dimethyl-1H-indene is sourced from PubChem (CID 89170940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).