(3-iodo-1-trityloxyprop-2-enyl)cycloheptane

C29H31IO — CID 54248080

IUPAC(3-iodo-1-trityloxyprop-2-enyl)cycloheptane
SMILESIC=CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCC1
InChIInChI=1S/C29H31IO/c30-23-22-28(24-14-6-1-2-7-15-24)31-29(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h3-5,8-13,16-24,28H,1-2,6-7,14-15H2
InChIKeyQUSSDTMZWPIZMR-UHFFFAOYSA-N
MW522.47 g/mol
LogP8.28
Rot. Bonds7

About (3-iodo-1-trityloxyprop-2-enyl)cycloheptane

(3-iodo-1-trityloxyprop-2-enyl)cycloheptane (PubChem CID 54248080) has the molecular formula C29H31IO and a molecular weight of 522.47 g/mol. Its IUPAC name is (3-iodo-1-trityloxyprop-2-enyl)cycloheptane.

Molecular Properties

Compound Name(3-iodo-1-trityloxyprop-2-enyl)cycloheptane
PubChem CID54248080
Molecular FormulaC29H31IO
Molecular Weight522.47 g/mol
Exact Mass522.14
IUPAC Name(3-iodo-1-trityloxyprop-2-enyl)cycloheptane
SMILESIC=CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCC1
InChIInChI=1S/C29H31IO/c30-23-22-28(24-14-6-1-2-7-15-24)31-29(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h3-5,8-13,16-24,28H,1-2,6-7,14-15H2
InChIKeyQUSSDTMZWPIZMR-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[[3-iodo-1-(4-methylcyclohexyl)prop-2-enoxy]-diphenylmethyl]benzene
CID 54522785
lithium 1-trityloxyprop-2-enylcyclooctane
CID 163582226
lithium [1-cyclopentylprop-2-enoxy(diphenyl)methyl]benzene
CID 163551470
lithium 2-trityloxybut-3-enylcycloheptane
CID 163796901
[(Z,1R)-1-cyclohexyl-3-iodoprop-2-enoxy]-trimethylsilane
CID 22822227
tert-butyl-(1-cyclopentyl-3-iodoprop-2-enoxy)-dimethylsilane
CID 54075058
(2,2-dicyclohexyl-1-phenylethyl)phosphane
CID 91484013
1-cyclohexylprop-2-enoxymethylbenzene
CID 14952087
2-cyclohexyl-2-phenylmethoxyacetaldehyde
CID 10922402
[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
CID 57064953
2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
CID 23516255
1-cyclohexyl-N,2-diethyl-2-phenylbutan-1-amine
CID 63417640

Frequently Asked Questions

What is the IUPAC name of (3-iodo-1-trityloxyprop-2-enyl)cycloheptane?
The IUPAC name of (3-iodo-1-trityloxyprop-2-enyl)cycloheptane (CID 54248080) is (3-iodo-1-trityloxyprop-2-enyl)cycloheptane.
What is the SMILES notation for (3-iodo-1-trityloxyprop-2-enyl)cycloheptane?
The canonical SMILES for (3-iodo-1-trityloxyprop-2-enyl)cycloheptane is IC=CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCCC1.
What is the InChIKey of (3-iodo-1-trityloxyprop-2-enyl)cycloheptane?
The InChIKey is QUSSDTMZWPIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31IO/c30-23-22-28(24-14-6-1-2-7-15-24)31-29(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h3-5,8-13,16-24,28H,1-2,6-7,14-15H2.
What are the key properties of (3-iodo-1-trityloxyprop-2-enyl)cycloheptane?
(3-iodo-1-trityloxyprop-2-enyl)cycloheptane has a molecular weight of 522.47 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-1-trityloxyprop-2-enyl)cycloheptane is sourced from PubChem (CID 54248080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).